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EC number: 603-419-2 | CAS number: 13043-55-5
Biodegradation in water: screening tests
Administrative data
- Endpoint:
- biodegradation in water: ready biodegradability
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: BIOWIN is regarded as a reliable QSAR and is widely used. The substance fits within the domain. Using a QSAR in this case is justified due to the very low water solubility of the substance.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: QSAR
- Title:
- BIOWIN v4.10 (part of 'EPISUITE v4.10')
- Author:
- US EPA
- Year:
- 2 010
- Bibliographic source:
- Available from http://www.epa.gov/opptintr/exposure/pubs/episuitedl.htm (accessed June 2011)
Materials and methods
Test guideline
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- QSAR, guideline not applicable.
Test material
- Reference substance name:
- 7-methylidenepentadecane
- EC Number:
- 603-419-2
- Cas Number:
- 13043-55-5
- Molecular formula:
- C16H32
- IUPAC Name:
- 7-methylidenepentadecane
- Details on test material:
- Smiles code used for modelling: CCCCCCC(=C)CCCCCCCC
Constituent 1
Results and discussion
- Details on results:
- The QSAR predicts that the substance will be readily biodegradable with primary degradation occuring in days and ultimate degradation within days to weeks.
Any other information on results incl. tables
--------------------------- BIOWIN v4.10 Results ----------------------------
Biowin1 (Linear Model Prediction) : Biodegrades Fast
Biowin2 (Non-Linear Model Prediction): Biodegrades Fast
Biowin3 (Ultimate Biodegradation Timeframe): Days-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): Does Not Biodegrade Fast
Ready Biodegradability Prediction: YES
------+-----+------------------------------------------+---------+---------
TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+------------------------------------------+---------+---------
Frag | 2 | Linear C4 terminal chain [CCC-CH3] | 0.1084 | 0.2169
MolWt| * | Molecular Weight Parameter | | -0.1068
Const| * | Equation Constant | | 0.7475
============+==========================================+=========+=========
RESULT | Biowin1 (Linear Biodeg Probability) | | 0.8576
============+==========================================+=========+=========
------+-----+------------------------------------------+---------+---------
TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+------------------------------------------+---------+---------
Frag | 2 | Linear C4 terminal chain [CCC-CH3] | 1.8437 | 3.6874
MolWt| * | Molecular Weight Parameter | | -3.1870
============+==========================================+=========+=========
RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.9709
============+==========================================+=========+=========
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 | 2 | Linear C4 terminal chain [CCC-CH3] | 0.2983 | 0.5967
MolWt| * | Molecular Weight Parameter | | -0.4960
Const| * | Equation Constant | | 3.1992
============+==========================================+=========+=========
RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 3.2999
============+==========================================+=========+=========
------+-----+------------------------------------------+---------+---------
TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 2 | Linear C4 terminal chain [CCC-CH3] | 0.2691 | 0.5381
MolWt| * | Molecular Weight Parameter | | -0.3238
Const| * | Equation Constant | | 3.8477
============+==========================================+=========+=========
RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 4.0621
============+==========================================+=========+=========
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 | 2 | Methyl [-CH3] | 0.0004 | 0.0008
Frag | 11 | -CH2- [linear] | 0.0494 | 0.5436
Frag | 1 | -CH- [linear] | -0.0507 | -0.0507
Frag | 3 | -C=CH [alkenyl hydrogen] | 0.0062 | 0.0186
MolWt| * | Molecular Weight Parameter | | -0.6677
Const| * | Equation Constant | | 0.7121
============+==========================================+=========+=========
RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 0.5567
============+==========================================+=========+=========
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 2 | Methyl [-CH3] | 0.0194 | 0.0389
Frag | 11 | -CH2- [linear] | 0.4295 | 4.7244
Frag | 1 | -CH- [linear] | -0.0998 | -0.0998
Frag | 3 | -C=CH [alkenyl hydrogen] | 0.0285 | 0.0855
MolWt| * | Molecular Weight Parameter | | -6.4791
============+============================================+=========+=========
RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.6890
============+============================================+=========+=========
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 | 2 | Linear C4 terminal chain [CCC-CH3] | -0.3177 | -0.6355
Frag | 2 | Methyl [-CH3] | -0.0796 | -0.1591
Frag | 11 | -CH2- [linear] | 0.0260 | 0.2859
Frag | 1 | -CH- [linear] | -0.1659 | -0.1659
Frag | 3 | -C=CH [alkenyl hydrogen] | -0.0735 | -0.2206
Const| * | Equation Constant | | 0.8361
============+==============================================+==========+=========
RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | -0.0590
============+==============================================+==========+=========
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.
Applicant's summary and conclusion
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