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EC number: 947-766-0 | CAS number: -
Environmental fate & pathways
Biodegradation in water and sediment: simulation tests
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Administrative data
Link to relevant study record(s)
- Endpoint:
- biodegradation in water: sediment simulation testing
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction from an well known and acknowledged tool.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Principles of method if other than guideline:
- The degradation half life values in sediment were estimated for the constituents. Level III Fugacity Model (EQC Default) was used for the degradation half life in sediment predictions.
- GLP compliance:
- no
- Key result
- Compartment:
- sediment
- DT50:
- ca. 135 d
- Remarks on result:
- other: Level III Fugacity Model: (EQC Default) estimation
- Transformation products:
- no
- Conclusions:
- Using the Level III Fugacity Model (EQC Default), the degradation half-life in sediment values for the constituents of the test substance were predicted to be 135 days.
- Executive summary:
The degradation half-life in sediment value for the test substance was estimated using the Level III Fugacity Model (EQC Default) (EPI Suite v4.11). The degradation half-life in sediment values were estimated for the individual components. SMILES codes were used as the input parameter for the degradation half-life in sediment estimation for the individual constituents. Using the Level III Fugacity Model (EQC Default), the degradation half-life in sediment values for the constituents of the test substance were predicted to be 135 days (US EPA, 2021). On comparing, all of the three constituents meet the calculated rating domain criteria, molecular weight and structural fragments domain cut-off criteria. Given that the predictions of the individual constituents were completely within domain of the parameters, the uncertainty in the accuracy of the QSAR predictions are overall considered to be low. Overall, considering the individual degradation half-life in sediment predictions values for the constituents, the test substance is not expected to be biodegradable in sediment and fulfils the P or vP criteria according to the REACH Technical Guidance Document Chapter R.11 (Table R.11—1) as well as in Section 1 of Annex XIII to the REACH Regulation.
- Endpoint:
- biodegradation in water: simulation testing on ultimate degradation in surface water
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction from an well known and acknowledged tool.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Principles of method if other than guideline:
- Level III Fugacity Model (EQC Default) was used for the degradation half life in surface water predictions.
- GLP compliance:
- no
- Key result
- Compartment:
- water
- DT50:
- ca. 15 d
- Remarks on result:
- other: Level III Fugacity Model: (EQC Default) estimation
- Transformation products:
- no
- Conclusions:
- Using the Level III Fugacity Model (EQC Default), the degradation half-life in surface water values for the constituents of the test substance was predicted to be 15 days.
- Executive summary:
The degradation half-life in surface water value for the test substance was estimated using the Level III Fugacity Model (EQC Default) (EPI Suite v4.11). The degradation half-life in surface water values were estimated for the individual components. SMILES codes were used as the input parameter for the degradation half-life in surface water estimation for the individual constituents. Using the Level III Fugacity Model (EQC Default), the degradation half-life in surface water values for the constituents of the test substance was predicted to be 15 days (US EPA, 2021). On comparing,all of the three constituents meet the calculated rating domain criteria, molecular weight and structural fragments domain cut-off criteria.Given that the predictions of the individual constituents were completely within domain for the parameters, the uncertainty in the accuracy of the QSAR predictions are overall considered to be low. Overall, considering the individual degradation half-life in surface water predictions values for the constituents, the test substance is expected to be biodegradable in water and does not fulfil the P or vP criteria according to the REACH Technical Guidance Document Chapter R.11 (Table R.11—1) as well as in Section 1 of Annex XIII to the REACH Regulation.
Referenceopen allclose all
Results
Constituents |
BIOWIN3 model calculated ratings |
Sediment biodegradation half life by level III fugacity model (days) |
Domain evaluation |
1 |
2.9547 |
135 |
ID - MW, structural fragments, calculated ratings |
2 |
2.8971 |
135 |
ID - MW, structural fragments, calculated ratings |
3 |
2.8927 |
135 |
ID - MW, structural fragments, calculated ratings |
| SMILES : CCCCCCCCCCCCCCCCN(H)(C)(CCO)CCCN(H)(C)(CCO)CCO | |||
| CHEM : | |||
| MOL FOR: C27 H62 N2 O3 | |||
| MOL WT : 462.81 | ID | 53.06 | 697.65 |
| --------------------------- BIOWIN v4.10 Results ---------------------------- | |||
| Biowin1 (Linear Model Prediction) : Biodegrades Fast | |||
| Biowin2 (Non-Linear Model Prediction): Biodegrades Fast | |||
| Biowin3 (Ultimate Biodegradation Timeframe): Weeks | |||
| Biowin4 (Primary Biodegradation Timeframe): Days | |||
| Biowin5 (MITI Linear Model Prediction) : Readily Degradable | |||
| Biowin6 (MITI Non-Linear Model Prediction): Readily Degradable | |||
| Biowin7 (Anaerobic Model Prediction): Biodegrades Fast | |||
| Ready Biodegradability Prediction: YES | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.1084 | 0.1084 | |||
| Frag | 3 | Aliphatic alcohol [-OH] | 0.1587 | 0.4762 | |||
| MolWt| * | Molecular Weight Parameter | | -0.2203 | |||
| Const| * | Equation Constant | | 0.7475 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin1 (Linear Biodeg Probability) | | 1.1118 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 1.8437 | 1.8437 | |||
| Frag | 3 | Aliphatic alcohol [-OH] | 1.1178 | 3.3534 | |||
| MolWt| * | Molecular Weight Parameter | | -6.5719 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.8367 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
| A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin3 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.2983 | 0.2983 | ID | 3 | |
| Frag | 3 | Aliphatic alcohol [-OH] | 0.1600 | 0.4799 | ID | 3 | |
| MolWt| * | Molecular Weight Parameter | | -1.0227 | |||
| Const| * | Equation Constant | | 3.1992 | |||
| ============+============================================+=========+========= | Ratings | ||
| RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 2.9547 | ID | 1.44 | 3.89 |
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.2691 | 0.2691 | |||
| Frag | 3 | Aliphatic alcohol [-OH] | 0.1294 | 0.3883 | |||
| MolWt| * | Molecular Weight Parameter | | -0.6677 | |||
| Const| * | Equation Constant | | 3.8477 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 3.8374 | |||
| ============+============================================+=========+========= | |||
| Result Classification: 5.00 -> hours 4.00 -> days 3.00 -> weeks | |||
| (Primary & Ultimate) 2.00 -> months 1.00 -> longer | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin5 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 3 | Aliphatic alcohol [-OH] | 0.1359 | 0.4077 | |||
| Frag | 3 | Methyl [-CH3] | 0.0399 | 0.1198 | |||
| Frag | 24 | -CH2- [linear] | 0.0255 | 0.6127 | |||
| Frag | 1 | Quaternary amine | -0.0553 | -0.0553 | |||
| MolWt| * | Molecular Weight Parameter | | -0.7298 | |||
| Const| * | Equation Constant | | 0.5544 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 0.9095 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 3 | Aliphatic alcohol [-OH] | 0.7145 | 2.1434 | |||
| Frag | 3 | Methyl [-CH3] | 0.2351 | 0.7053 | |||
| Frag | 24 | -CH2- [linear] | 0.2345 | 5.6280 | |||
| Frag | 1 | Quaternary amine | -0.2508 | -0.2508 | |||
| MolWt| * | Molecular Weight Parameter | | -8.0066 | |||
| ============+============================================+=========+========= | |||
| RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.8678 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable | |||
| A Probability Less Than 0.5 indicates --> NOT Readily Degradable | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin7 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | -0.3177 | -0.3177 | |||
| Frag | 3 | Aliphatic alcohol [-OH] | 0.1328 | 0.3983 | |||
| Frag | 3 | Methyl [-CH3] | -0.0796 | -0.2387 | |||
| Frag | 24 | -CH2- [linear] | 0.0260 | 0.6238 | |||
| Frag | 1 | Quaternary amine | -0.4377 | -0.4377 | |||
| Const| * | Equation Constant | | 0.8361 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | 0.8640 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
| A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
| Ready Biodegradability Prediction: (YES or NO) | |||
| ---------------------------------------------- | |||
| Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey | |||
| model) result is "weeks" or faster (i.e. "days", "days to weeks", or | |||
| "weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then | |||
| the prediction is YES (readily biodegradable). If this condition is not | |||
| satisfied, the prediction is NO (not readily biodegradable). This method | |||
| is based on application of Bayesian analysis to ready biodegradation data | |||
| (see Help). Biowin5 and 6 also predict ready biodegradability, but for | |||
| degradation in the OECD301C test only; using data from the Chemicals | |||
| Evaluation and Research Institute Japan (CERIJ) database. | |||
| SMILES : CCCCCCCCC=CCCCCCCCCN(H)(C)(CCO)CCCN(H)(C)(CCO)CCO | |||
| CHEM : | |||
| MOL FOR: C29 H66 N2 O3 | |||
| MOL WT : 490.86 | ID | 53.06 | 697.65 |
| --------------------------- BIOWIN v4.10 Results ---------------------------- | |||
| Biowin1 (Linear Model Prediction) : Biodegrades Fast | |||
| Biowin2 (Non-Linear Model Prediction): Biodegrades Fast | |||
| Biowin3 (Ultimate Biodegradation Timeframe): Weeks | |||
| Biowin4 (Primary Biodegradation Timeframe): Days | |||
| Biowin5 (MITI Linear Model Prediction) : Readily Degradable | |||
| Biowin6 (MITI Non-Linear Model Prediction): Readily Degradable | |||
| Biowin7 (Anaerobic Model Prediction): Biodegrades Fast | |||
| Ready Biodegradability Prediction: YES | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.1084 | 0.1084 | |||
| Frag | 3 | Aliphatic alcohol [-OH] | 0.1587 | 0.4762 | |||
| MolWt| * | Molecular Weight Parameter | | -0.2337 | |||
| Const| * | Equation Constant | | 0.7475 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin1 (Linear Biodeg Probability) | | 1.0985 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 1.8437 | 1.8437 | |||
| Frag | 3 | Aliphatic alcohol [-OH] | 1.1178 | 3.3534 | |||
| MolWt| * | Molecular Weight Parameter | | -6.9702 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.7748 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
| A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin3 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.2983 | 0.2983 | ID | 3 | |
| Frag | 3 | Aliphatic alcohol [-OH] | 0.1600 | 0.4799 | ID | 3 | |
| MolWt| * | Molecular Weight Parameter | | -1.0847 | |||
| Const| * | Equation Constant | | 3.1992 | |||
| ============+============================================+=========+========= | Ratings | ||
| RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 2.8927 | ID | 1.44 | 3.89 |
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.2691 | 0.2691 | |||
| Frag | 3 | Aliphatic alcohol [-OH] | 0.1294 | 0.3883 | |||
| MolWt| * | Molecular Weight Parameter | | -0.7082 | |||
| Const| * | Equation Constant | | 3.8477 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 3.7970 | |||
| ============+============================================+=========+========= | |||
| Result Classification: 5.00 -> hours 4.00 -> days 3.00 -> weeks | |||
| (Primary & Ultimate) 2.00 -> months 1.00 -> longer | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin5 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 3 | Aliphatic alcohol [-OH] | 0.1359 | 0.4077 | |||
| Frag | 3 | Methyl [-CH3] | 0.0399 | 0.1198 | |||
| Frag | 26 | -CH2- [linear] | 0.0255 | 0.6638 | |||
| Frag | 1 | Quaternary amine | -0.0553 | -0.0553 | |||
| MolWt| * | Molecular Weight Parameter | | -0.7741 | |||
| Const| * | Equation Constant | | 0.5544 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 0.9163 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 3 | Aliphatic alcohol [-OH] | 0.7145 | 2.1434 | |||
| Frag | 3 | Methyl [-CH3] | 0.2351 | 0.7053 | |||
| Frag | 26 | -CH2- [linear] | 0.2345 | 6.0970 | |||
| Frag | 1 | Quaternary amine | -0.2508 | -0.2508 | |||
| MolWt| * | Molecular Weight Parameter | | -8.4919 | |||
| ============+============================================+=========+========= | |||
| RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.8659 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable | |||
| A Probability Less Than 0.5 indicates --> NOT Readily Degradable | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin7 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | -0.3177 | -0.3177 | |||
| Frag | 3 | Aliphatic alcohol [-OH] | 0.1328 | 0.3983 | |||
| Frag | 3 | Methyl [-CH3] | -0.0796 | -0.2387 | |||
| Frag | 26 | -CH2- [linear] | 0.0260 | 0.6757 | |||
| Frag | 1 | Quaternary amine | -0.4377 | -0.4377 | |||
| Const| * | Equation Constant | | 0.8361 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | 0.9160 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
| A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
| Ready Biodegradability Prediction: (YES or NO) | |||
| ---------------------------------------------- | |||
| Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey | |||
| model) result is "weeks" or faster (i.e. "days", "days to weeks", or | |||
| "weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then | |||
| the prediction is YES (readily biodegradable). If this condition is not | |||
| satisfied, the prediction is NO (not readily biodegradable). This method | |||
| is based on application of Bayesian analysis to ready biodegradation data | |||
| (see Help). Biowin5 and 6 also predict ready biodegradability, but for | |||
| degradation in the OECD301C test only; using data from the Chemicals | |||
| Evaluation and Research Institute Japan (CERIJ) database. | |||
| SMILES : CCCCCCCCCCCCCCCCCCN(H)(C)(CCO)CCCN(H)(C)(CCO)CCO | |||
| CHEM : | |||
| MOL FOR: C29 H66 N2 O3 | |||
| MOL WT : 490.86 | ID | 53.06 | 697.65 |
| --------------------------- BIOWIN v4.10 Results ---------------------------- | |||
| Biowin1 (Linear Model Prediction) : Biodegrades Fast | |||
| Biowin2 (Non-Linear Model Prediction): Biodegrades Fast | |||
| Biowin3 (Ultimate Biodegradation Timeframe): Weeks | |||
| Biowin4 (Primary Biodegradation Timeframe): Days | |||
| Biowin5 (MITI Linear Model Prediction) : Readily Degradable | |||
| Biowin6 (MITI Non-Linear Model Prediction): Readily Degradable | |||
| Biowin7 (Anaerobic Model Prediction): Biodegrades Fast | |||
| Ready Biodegradability Prediction: YES | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.1084 | 0.1084 | |||
| Frag | 3 | Aliphatic alcohol [-OH] | 0.1587 | 0.4762 | |||
| MolWt| * | Molecular Weight Parameter | | -0.2337 | |||
| Const| * | Equation Constant | | 0.7475 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin1 (Linear Biodeg Probability) | | 1.0985 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 1.8437 | 1.8437 | |||
| Frag | 3 | Aliphatic alcohol [-OH] | 1.1178 | 3.3534 | |||
| MolWt| * | Molecular Weight Parameter | | -6.9702 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.7748 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
| A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin3 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.2983 | 0.2983 | ID | 3 | |
| Frag | 3 | Aliphatic alcohol [-OH] | 0.1600 | 0.4799 | ID | 3 | |
| MolWt| * | Molecular Weight Parameter | | -1.0847 | |||
| Const| * | Equation Constant | | 3.1992 | |||
| ============+============================================+=========+========= | Ratings | ||
| RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 2.8927 | ID | 1.44 | 3.89 |
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.2691 | 0.2691 | |||
| Frag | 3 | Aliphatic alcohol [-OH] | 0.1294 | 0.3883 | |||
| MolWt| * | Molecular Weight Parameter | | -0.7082 | |||
| Const| * | Equation Constant | | 3.8477 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 3.7970 | |||
| ============+============================================+=========+========= | |||
| Result Classification: 5.00 -> hours 4.00 -> days 3.00 -> weeks | |||
| (Primary & Ultimate) 2.00 -> months 1.00 -> longer | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin5 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 3 | Aliphatic alcohol [-OH] | 0.1359 | 0.4077 | |||
| Frag | 3 | Methyl [-CH3] | 0.0399 | 0.1198 | |||
| Frag | 26 | -CH2- [linear] | 0.0255 | 0.6638 | |||
| Frag | 1 | Quaternary amine | -0.0553 | -0.0553 | |||
| MolWt| * | Molecular Weight Parameter | | -0.7741 | |||
| Const| * | Equation Constant | | 0.5544 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 0.9163 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 3 | Aliphatic alcohol [-OH] | 0.7145 | 2.1434 | |||
| Frag | 3 | Methyl [-CH3] | 0.2351 | 0.7053 | |||
| Frag | 26 | -CH2- [linear] | 0.2345 | 6.0970 | |||
| Frag | 1 | Quaternary amine | -0.2508 | -0.2508 | |||
| MolWt| * | Molecular Weight Parameter | | -8.4919 | |||
| ============+============================================+=========+========= | |||
| RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.8659 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable | |||
| A Probability Less Than 0.5 indicates --> NOT Readily Degradable | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin7 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | -0.3177 | -0.3177 | |||
| Frag | 3 | Aliphatic alcohol [-OH] | 0.1328 | 0.3983 | |||
| Frag | 3 | Methyl [-CH3] | -0.0796 | -0.2387 | |||
| Frag | 26 | -CH2- [linear] | 0.0260 | 0.6757 | |||
| Frag | 1 | Quaternary amine | -0.4377 | -0.4377 | |||
| Const| * | Equation Constant | | 0.8361 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | 0.9160 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
| A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
| Ready Biodegradability Prediction: (YES or NO) | |||
| ---------------------------------------------- | |||
| Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey | |||
| model) result is "weeks" or faster (i.e. "days", "days to weeks", or | |||
| "weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then | |||
| the prediction is YES (readily biodegradable). If this condition is not | |||
| satisfied, the prediction is NO (not readily biodegradable). This method | |||
| is based on application of Bayesian analysis to ready biodegradation data | |||
| (see Help). Biowin5 and 6 also predict ready biodegradability, but for | |||
| degradation in the OECD301C test only; using data from the Chemicals | |||
| Evaluation and Research Institute Japan (CERIJ) database. | |||
| satisfied, the prediction is NO (not readily biodegradable). This method | |||
| is based on application of Bayesian analysis to ready biodegradation data | |||
| (see Help). Biowin5 and 6 also predict ready biodegradability, but for | |||
| degradation in the OECD301C test only; using data from the Chemicals | |||
| Evaluation and Research Institute Japan (CERIJ) database. |
Results
Constituents |
BIOWIN3 model calculated ratings |
Water biodegradation half life by level III fugacity model (days) |
Domain evaluation |
1 |
2.9547 |
15 |
ID - MW, structural fragments, calculated ratings |
2 |
2.8971 |
15 |
ID - MW, structural fragments, calculated ratings |
3 |
2.8927 |
15 |
ID - MW, structural fragments, calculated ratings |
MW: molecular weight; ID: in domain; OD: out domain
| SMILES : CCCCCCCCCCCCCCCCN(H)(C)(CCO)CCCN(H)(C)(CCO)CCO | |||
| CHEM : | |||
| MOL FOR: C27 H62 N2 O3 | |||
| MOL WT : 462.81 | ID | 53.06 | 697.65 |
| --------------------------- BIOWIN v4.10 Results ---------------------------- | |||
| Biowin1 (Linear Model Prediction) : Biodegrades Fast | |||
| Biowin2 (Non-Linear Model Prediction): Biodegrades Fast | |||
| Biowin3 (Ultimate Biodegradation Timeframe): Weeks | |||
| Biowin4 (Primary Biodegradation Timeframe): Days | |||
| Biowin5 (MITI Linear Model Prediction) : Readily Degradable | |||
| Biowin6 (MITI Non-Linear Model Prediction): Readily Degradable | |||
| Biowin7 (Anaerobic Model Prediction): Biodegrades Fast | |||
| Ready Biodegradability Prediction: YES | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.1084 | 0.1084 | |||
| Frag | 3 | Aliphatic alcohol [-OH] | 0.1587 | 0.4762 | |||
| MolWt| * | Molecular Weight Parameter | | -0.2203 | |||
| Const| * | Equation Constant | | 0.7475 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin1 (Linear Biodeg Probability) | | 1.1118 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 1.8437 | 1.8437 | |||
| Frag | 3 | Aliphatic alcohol [-OH] | 1.1178 | 3.3534 | |||
| MolWt| * | Molecular Weight Parameter | | -6.5719 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.8367 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
| A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin3 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.2983 | 0.2983 | ID | 3 | |
| Frag | 3 | Aliphatic alcohol [-OH] | 0.1600 | 0.4799 | ID | 3 | |
| MolWt| * | Molecular Weight Parameter | | -1.0227 | |||
| Const| * | Equation Constant | | 3.1992 | |||
| ============+============================================+=========+========= | Ratings | ||
| RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 2.9547 | ID | 1.44 | 3.89 |
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.2691 | 0.2691 | |||
| Frag | 3 | Aliphatic alcohol [-OH] | 0.1294 | 0.3883 | |||
| MolWt| * | Molecular Weight Parameter | | -0.6677 | |||
| Const| * | Equation Constant | | 3.8477 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 3.8374 | |||
| ============+============================================+=========+========= | |||
| Result Classification: 5.00 -> hours 4.00 -> days 3.00 -> weeks | |||
| (Primary & Ultimate) 2.00 -> months 1.00 -> longer | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin5 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 3 | Aliphatic alcohol [-OH] | 0.1359 | 0.4077 | |||
| Frag | 3 | Methyl [-CH3] | 0.0399 | 0.1198 | |||
| Frag | 24 | -CH2- [linear] | 0.0255 | 0.6127 | |||
| Frag | 1 | Quaternary amine | -0.0553 | -0.0553 | |||
| MolWt| * | Molecular Weight Parameter | | -0.7298 | |||
| Const| * | Equation Constant | | 0.5544 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 0.9095 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 3 | Aliphatic alcohol [-OH] | 0.7145 | 2.1434 | |||
| Frag | 3 | Methyl [-CH3] | 0.2351 | 0.7053 | |||
| Frag | 24 | -CH2- [linear] | 0.2345 | 5.6280 | |||
| Frag | 1 | Quaternary amine | -0.2508 | -0.2508 | |||
| MolWt| * | Molecular Weight Parameter | | -8.0066 | |||
| ============+============================================+=========+========= | |||
| RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.8678 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable | |||
| A Probability Less Than 0.5 indicates --> NOT Readily Degradable | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin7 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | -0.3177 | -0.3177 | |||
| Frag | 3 | Aliphatic alcohol [-OH] | 0.1328 | 0.3983 | |||
| Frag | 3 | Methyl [-CH3] | -0.0796 | -0.2387 | |||
| Frag | 24 | -CH2- [linear] | 0.0260 | 0.6238 | |||
| Frag | 1 | Quaternary amine | -0.4377 | -0.4377 | |||
| Const| * | Equation Constant | | 0.8361 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | 0.8640 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
| A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
| Ready Biodegradability Prediction: (YES or NO) | |||
| ---------------------------------------------- | |||
| Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey | |||
| model) result is "weeks" or faster (i.e. "days", "days to weeks", or | |||
| "weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then | |||
| the prediction is YES (readily biodegradable). If this condition is not | |||
| satisfied, the prediction is NO (not readily biodegradable). This method | |||
| is based on application of Bayesian analysis to ready biodegradation data | |||
| (see Help). Biowin5 and 6 also predict ready biodegradability, but for | |||
| degradation in the OECD301C test only; using data from the Chemicals | |||
| Evaluation and Research Institute Japan (CERIJ) database. | |||
| SMILES : CCCCCCCCC=CCCCCCCCCN(H)(C)(CCO)CCCN(H)(C)(CCO)CCO | |||
| CHEM : | |||
| MOL FOR: C29 H66 N2 O3 | |||
| MOL WT : 490.86 | ID | 53.06 | 697.65 |
| --------------------------- BIOWIN v4.10 Results ---------------------------- | |||
| Biowin1 (Linear Model Prediction) : Biodegrades Fast | |||
| Biowin2 (Non-Linear Model Prediction): Biodegrades Fast | |||
| Biowin3 (Ultimate Biodegradation Timeframe): Weeks | |||
| Biowin4 (Primary Biodegradation Timeframe): Days | |||
| Biowin5 (MITI Linear Model Prediction) : Readily Degradable | |||
| Biowin6 (MITI Non-Linear Model Prediction): Readily Degradable | |||
| Biowin7 (Anaerobic Model Prediction): Biodegrades Fast | |||
| Ready Biodegradability Prediction: YES | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.1084 | 0.1084 | |||
| Frag | 3 | Aliphatic alcohol [-OH] | 0.1587 | 0.4762 | |||
| MolWt| * | Molecular Weight Parameter | | -0.2337 | |||
| Const| * | Equation Constant | | 0.7475 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin1 (Linear Biodeg Probability) | | 1.0985 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 1.8437 | 1.8437 | |||
| Frag | 3 | Aliphatic alcohol [-OH] | 1.1178 | 3.3534 | |||
| MolWt| * | Molecular Weight Parameter | | -6.9702 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.7748 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
| A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin3 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.2983 | 0.2983 | ID | 3 | |
| Frag | 3 | Aliphatic alcohol [-OH] | 0.1600 | 0.4799 | ID | 3 | |
| MolWt| * | Molecular Weight Parameter | | -1.0847 | |||
| Const| * | Equation Constant | | 3.1992 | |||
| ============+============================================+=========+========= | Ratings | ||
| RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 2.8927 | ID | 1.44 | 3.89 |
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.2691 | 0.2691 | |||
| Frag | 3 | Aliphatic alcohol [-OH] | 0.1294 | 0.3883 | |||
| MolWt| * | Molecular Weight Parameter | | -0.7082 | |||
| Const| * | Equation Constant | | 3.8477 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 3.7970 | |||
| ============+============================================+=========+========= | |||
| Result Classification: 5.00 -> hours 4.00 -> days 3.00 -> weeks | |||
| (Primary & Ultimate) 2.00 -> months 1.00 -> longer | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin5 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 3 | Aliphatic alcohol [-OH] | 0.1359 | 0.4077 | |||
| Frag | 3 | Methyl [-CH3] | 0.0399 | 0.1198 | |||
| Frag | 26 | -CH2- [linear] | 0.0255 | 0.6638 | |||
| Frag | 1 | Quaternary amine | -0.0553 | -0.0553 | |||
| MolWt| * | Molecular Weight Parameter | | -0.7741 | |||
| Const| * | Equation Constant | | 0.5544 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 0.9163 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 3 | Aliphatic alcohol [-OH] | 0.7145 | 2.1434 | |||
| Frag | 3 | Methyl [-CH3] | 0.2351 | 0.7053 | |||
| Frag | 26 | -CH2- [linear] | 0.2345 | 6.0970 | |||
| Frag | 1 | Quaternary amine | -0.2508 | -0.2508 | |||
| MolWt| * | Molecular Weight Parameter | | -8.4919 | |||
| ============+============================================+=========+========= | |||
| RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.8659 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable | |||
| A Probability Less Than 0.5 indicates --> NOT Readily Degradable | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin7 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | -0.3177 | -0.3177 | |||
| Frag | 3 | Aliphatic alcohol [-OH] | 0.1328 | 0.3983 | |||
| Frag | 3 | Methyl [-CH3] | -0.0796 | -0.2387 | |||
| Frag | 26 | -CH2- [linear] | 0.0260 | 0.6757 | |||
| Frag | 1 | Quaternary amine | -0.4377 | -0.4377 | |||
| Const| * | Equation Constant | | 0.8361 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | 0.9160 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
| A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
| Ready Biodegradability Prediction: (YES or NO) | |||
| ---------------------------------------------- | |||
| Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey | |||
| model) result is "weeks" or faster (i.e. "days", "days to weeks", or | |||
| "weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then | |||
| the prediction is YES (readily biodegradable). If this condition is not | |||
| satisfied, the prediction is NO (not readily biodegradable). This method | |||
| is based on application of Bayesian analysis to ready biodegradation data | |||
| (see Help). Biowin5 and 6 also predict ready biodegradability, but for | |||
| degradation in the OECD301C test only; using data from the Chemicals | |||
| Evaluation and Research Institute Japan (CERIJ) database. | |||
| SMILES : CCCCCCCCCCCCCCCCCCN(H)(C)(CCO)CCCN(H)(C)(CCO)CCO | |||
| CHEM : | |||
| MOL FOR: C29 H66 N2 O3 | |||
| MOL WT : 490.86 | ID | 53.06 | 697.65 |
| --------------------------- BIOWIN v4.10 Results ---------------------------- | |||
| Biowin1 (Linear Model Prediction) : Biodegrades Fast | |||
| Biowin2 (Non-Linear Model Prediction): Biodegrades Fast | |||
| Biowin3 (Ultimate Biodegradation Timeframe): Weeks | |||
| Biowin4 (Primary Biodegradation Timeframe): Days | |||
| Biowin5 (MITI Linear Model Prediction) : Readily Degradable | |||
| Biowin6 (MITI Non-Linear Model Prediction): Readily Degradable | |||
| Biowin7 (Anaerobic Model Prediction): Biodegrades Fast | |||
| Ready Biodegradability Prediction: YES | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.1084 | 0.1084 | |||
| Frag | 3 | Aliphatic alcohol [-OH] | 0.1587 | 0.4762 | |||
| MolWt| * | Molecular Weight Parameter | | -0.2337 | |||
| Const| * | Equation Constant | | 0.7475 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin1 (Linear Biodeg Probability) | | 1.0985 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 1.8437 | 1.8437 | |||
| Frag | 3 | Aliphatic alcohol [-OH] | 1.1178 | 3.3534 | |||
| MolWt| * | Molecular Weight Parameter | | -6.9702 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.7748 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
| A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin3 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.2983 | 0.2983 | ID | 3 | |
| Frag | 3 | Aliphatic alcohol [-OH] | 0.1600 | 0.4799 | ID | 3 | |
| MolWt| * | Molecular Weight Parameter | | -1.0847 | |||
| Const| * | Equation Constant | | 3.1992 | |||
| ============+============================================+=========+========= | Ratings | ||
| RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 2.8927 | ID | 1.44 | 3.89 |
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.2691 | 0.2691 | |||
| Frag | 3 | Aliphatic alcohol [-OH] | 0.1294 | 0.3883 | |||
| MolWt| * | Molecular Weight Parameter | | -0.7082 | |||
| Const| * | Equation Constant | | 3.8477 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 3.7970 | |||
| ============+============================================+=========+========= | |||
| Result Classification: 5.00 -> hours 4.00 -> days 3.00 -> weeks | |||
| (Primary & Ultimate) 2.00 -> months 1.00 -> longer | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin5 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 3 | Aliphatic alcohol [-OH] | 0.1359 | 0.4077 | |||
| Frag | 3 | Methyl [-CH3] | 0.0399 | 0.1198 | |||
| Frag | 26 | -CH2- [linear] | 0.0255 | 0.6638 | |||
| Frag | 1 | Quaternary amine | -0.0553 | -0.0553 | |||
| MolWt| * | Molecular Weight Parameter | | -0.7741 | |||
| Const| * | Equation Constant | | 0.5544 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 0.9163 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 3 | Aliphatic alcohol [-OH] | 0.7145 | 2.1434 | |||
| Frag | 3 | Methyl [-CH3] | 0.2351 | 0.7053 | |||
| Frag | 26 | -CH2- [linear] | 0.2345 | 6.0970 | |||
| Frag | 1 | Quaternary amine | -0.2508 | -0.2508 | |||
| MolWt| * | Molecular Weight Parameter | | -8.4919 | |||
| ============+============================================+=========+========= | |||
| RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.8659 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable | |||
| A Probability Less Than 0.5 indicates --> NOT Readily Degradable | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin7 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | -0.3177 | -0.3177 | |||
| Frag | 3 | Aliphatic alcohol [-OH] | 0.1328 | 0.3983 | |||
| Frag | 3 | Methyl [-CH3] | -0.0796 | -0.2387 | |||
| Frag | 26 | -CH2- [linear] | 0.0260 | 0.6757 | |||
| Frag | 1 | Quaternary amine | -0.4377 | -0.4377 | |||
| Const| * | Equation Constant | | 0.8361 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | 0.9160 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
| A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
| Ready Biodegradability Prediction: (YES or NO) | |||
| ---------------------------------------------- | |||
| Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey | |||
| model) result is "weeks" or faster (i.e. "days", "days to weeks", or | |||
| "weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then | |||
| the prediction is YES (readily biodegradable). If this condition is not | |||
| satisfied, the prediction is NO (not readily biodegradable). This method | |||
| is based on application of Bayesian analysis to ready biodegradation data | |||
| (see Help). Biowin5 and 6 also predict ready biodegradability, but for | |||
| degradation in the OECD301C test only; using data from the Chemicals | |||
| Evaluation and Research Institute Japan (CERIJ) database. | |||
| satisfied, the prediction is NO (not readily biodegradable). This method | |||
| is based on application of Bayesian analysis to ready biodegradation data | |||
| (see Help). Biowin5 and 6 also predict ready biodegradability, but for | |||
| degradation in the OECD301C test only; using data from the Chemicals | |||
| Evaluation and Research Institute Japan (CERIJ) database. |
Description of key information
Overall, considering the individual degradation half-life in surface water predictions values for the constituents, the test substance is expected to be biodegradable in water and does not fulfil the P or vP criteria according to the REACH Technical Guidance Document Chapter R.11 (Table R.11—1) as well as in Section 1 of Annex XIII to the REACH Regulation.
Overall, considering the individual degradation half-life in sediment predictions values for the constituents, the test substance is not expected to be biodegradable in sediment and fulfils the P or vP criteria according to the REACH Technical Guidance Document Chapter R.11 (Table R.11—1) as well as in Section 1 of Annex XIII to the REACH Regulation.
Key value for chemical safety assessment
- Half-life in freshwater:
- 15 d
- at the temperature of:
- 25 °C
- Half-life in freshwater sediment:
- 135 d
- at the temperature of:
- 25 °C
Additional information
The degradation half-life in surface water value for the test substance was estimated using the Level III Fugacity Model (EQC Default) (EPI Suite v4.11). The degradation half-life in surface water values were estimated for the individual components. SMILES codes were used as the input parameter for the degradation half-life in surface water estimation for the individual constituents. Using the Level III Fugacity Model (EQC Default), the degradation half-life in surface water values for the constituents of the test substance was predicted to be 15 days (US EPA, 2021). On comparing,all of the three constituents meet the calculated rating domain criteria, molecular weight and structural fragments domain cut-off criteria.Given that the predictions of the individual constituents were completely within domain for the parameters, the uncertainty in the accuracy of the QSAR predictions are overall considered to be low. Overall, considering the individual degradation half-life in surface water predictions values for the constituents, the test substance is expected to be biodegradable in water and does not fulfil the P or vP criteria according to the REACH Technical Guidance Document Chapter R.11 (Table R.11—1) as well as in Section 1 of Annex XIII to the REACH Regulation.
The degradation half-life in sediment value for the test substance was estimated using the Level III Fugacity Model (EQC Default) (EPI Suite v4.11). The degradation half-life in sediment values were estimated for the individual components. SMILES codes were used as the input parameter for the degradation half-life in sediment estimation for the individual constituents. Using the Level III Fugacity Model (EQC Default), the degradation half-life in sediment values for the constituents of the test substance were predicted to be 135 days (US EPA, 2021). On comparing, all of the three constituents meet the calculated rating domain criteria, molecular weight and structural fragments domain cut-off criteria. Given that the predictions of the individual constituents were completely within domain for the parameters, the uncertainty in the accuracy of the QSAR predictions are overall considered to be low. Overall, considering the individual degradation half-life in sediment predictions values for the constituents, the test substance is not expected to be biodegradable in sediment and fulfils the P or vP criteria according to the REACH Technical Guidance Document Chapter R.11 (Table R.11—1) as well as in Section 1 of Annex XIII to the REACH Regulation.
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