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EC number: 211-932-4 | CAS number: 713-95-1
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
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Biodegradation in water: screening tests
Administrative data
Link to relevant study record(s)
- Endpoint:
- biodegradation in water: ready biodegradability
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- Data is from computational model developed by USEPA
- Qualifier:
- according to guideline
- Guideline:
- other: Modeling database
- Principles of method if other than guideline:
- The Biodegradation Probability Program (BIOWIN) estimates the probability for the rapid aerobic biodegradation of an organic chemical in the presence of mixed populations of environmental microorganisms .The model is part of the EpiSuite program of the US-EPA. Estimations are made with BIOWIN version 4.10. Estimates are based upon fragment constants that were developed using multiple linear and non-linear regression analyses. Experimental biodegradation data for the multiple linear and non-linear regressions were obtained from Syracuse Research Corporation's (SRC) data base of evaluated biodegradation data (Howard et. al., 1987). This version (v4.10) designates the models as follows (see also Boethling et al. 2003):
Biowin1 = linear probability model
Biowin2 = nonlinear probability model
Biowin3 = expert survey ultimate biodegradation model
Biowin4 = expert survey primary biodegradation model
Biowin5 = MITI linear model
Biowin6 = MITI nonlinear model
Biowin7 = anaerobic biodegradation model - GLP compliance:
- not specified
- Oxygen conditions:
- other: aerobic (Biowin 1-6) and anaerobic (Biowin 7)
- Inoculum or test system:
- other: mixed populations of environmental microorganisms
- Duration of test (contact time):
- 3.2 wk
- Details on study design:
- Using the computer tool BIOWIN v4.10 by US-EPA (EPIWIN) the aerobic as well as the anaerobic biodegradability of the test material can be estimated. The follwoing seven different models are used by the tool: Linear Model, Non-Linear Model, Ultimate Biodegradation Timeframe, Primary Biodegradation Timeframe, MITI LInear Model, MITI Non-Linear Model and Anaerobic Model (calles Biowin 1-7, respectively). Due to this results the overall prediction of readily biodegradability is done for the desired chemical.
Biowin 1 and 2, are intended to convey a general indication of biodegradability under aerobic conditions, and not for any particular medium.
Biowin 1 (Linear model)
The fast biodegradation probability for any compound is calculated by summing, for all the fragments present in that compound, the fragment coefficient multiplied by the number of instances of the fragment in the compound (for MW, the value of that parameter is multiplied by its coefficient), and then adding this summation to the equation constant which is 0.7475. The summed values for each fragment coefficient multiplied by the number of instances appear in the "VALUE" column of the linear results screen.
Biowin 2 (Non-linear model)
Calculation of the fast biodegradation probability for any compound begins by summing, for all the fragments present in that compound, the fragment coefficient multiplied by the number of instances of the fragment in the compound (for MW, the value of that parameter is multiplied by its coefficient), then adding this summation to the equation constant which is 3.0087. The summed values for each fragment coefficient multiplied by the number of instances appear in the "VALUE" column of the non-linear results screen. The non-linear fast biodegradation probability is then calculated from the logistic equation as follows, where total = 3.0087 + the summation as described above:
Biowin 3 and 4 yield estimates for the time required to achieve complete ultimate and primary biodegradation in a typical or "evaluative" aquatic environment.
Biowin 5 and 6 are predictive models for assessing a compound’s biodegradability in the Japanese MITI (Ministry of International Trade and Industry) ready biodegradation test; i.e. OECD 301C. These models use an approach similar to that used to develop Biowin1 and 2. This protocol for determining ready biodegradability is among six officially approved as ready biodegradability test guidelines of the OECD (Organization for Economic Cooperation and Development). A total dataset of 884 chemicals was compiled to derive the fragment probability values that are applied in this MITI Biodegradability method. The dataset consists of 385 chemical that were critically evaluated as "readily degradable" and 499 chemicals that were critically evaluated as "not readily biodegradable".
Biowin 7, the anaerobic biodegradation model, is the most recent. As for the other Biowin models, multiple (linear) regression against molecular fragments was used to develop the model, which predicts probability of rapid degradation in the "serum bottle" anaerobic biodegradation screening test. This endpoint is assumed to be predictive of degradation in a typical anaerobic digester. Biowin7 estimates the probability of fast biodegradation under methanogenic anaerobic conditions; specifically, under the conditions of the "serum bottle" anaerobic biodegradation screening test (Meylan et al. 2007). A total of 169 compounds with serum bottle test data were identified for use in model development.
Out of seven different Biowin models, Biowin model 3 and 4 will help in estimating biodgeradability of the test chemical which was described as below-
Ultimate Biodegradation Timeframe and Primary Biodegradation Timeframe (Biowin 3 and 4)
These two models estimate the time required for "complete" ultimate and primary biodegradation. Primary biodegradation is the transformation of a parent compound to an initial metabolite. Ultimate biodegradation is the transformation of a parent compound to carbon dioxide and water, mineral oxides of any other elements present in the test compound, and new cell material. Then the rating was given to each model, which indicates the time required to achieve ultimate and primary biodegradation in a typical or "evaluative" aquatic environment. The ratings for each compound were averaged to obtain a single value for modeling. The ultimate or primary rating of a compound is calculated by summing, for all the fragments present in that compound. - Key result
- Parameter:
- other: Half-life
- Value:
- 50
- Sampling time:
- 3.2 wk
- Remarks on result:
- other: readily biodegradable as estimated by BIOWIN model
- Details on results:
- Biowin1 (Linear Model Prediction) : 0.9357: Biodegrades Fast
Biowin2 (Non-Linear Model Prediction): 0.9978: Biodegrades Fast
Biowin3 (Ultimate Biodegradation Timeframe): 3.1995: Weeks
Biowin4 (Primary Biodegradation Timeframe): 4.0597: Days
Biowin5 (MITI Linear Model Prediction) : 0.8344: Biodegrades Fast
Biowin6 (MITI Non-Linear Model Prediction): 0.9186: Biodegrades Fast
Biowin7 (Anaerobic Model Prediction): 0.4460: Does Not Biodegrade Fast
Ready Biodegradability Prediction: YES - Validity criteria fulfilled:
- not specified
- Interpretation of results:
- readily biodegradable
- Conclusions:
- The biodegradability of the test chemical was calculated using seven different Biowin 1-7 models of the BIOWIN v4.10 software. The results indicate that the test chemical is expected to be readily biodegradable.
- Executive summary:
Estimation Programs Interface Suite (2018) was run to predict the biodegradation potential of the test chemical in the presence of mixed populations of environmental microorganisms. The biodegradability of the substance was calculated using seven different models such as Linear Model, Non-Linear Model, Ultimate Biodegradation Timeframe, Primary Biodegradation Timeframe, MITI Linear Model, MITI Non-Linear Model and Anaerobic Model (called as Biowin 1-7, respectively) of the BIOWIN v4.10 software. The results indicate that test chemical is expected to be readily biodegradable.
Reference
BIOWIN (v4.10) Program Results:
==============================
SMILES : O=C(OC(CC1)CCCCCCC)C1
CHEM : 2H-Pyran-2-one, 6-heptyltetrahydro-
MOL FOR: C12 H22 O2
MOL WT : 198.31
--------------------------- 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) : Biodegrades Fast
Biowin6 (MITI Non-Linear Model Prediction): Biodegrades Fast
Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade 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 | 1 | Ester [-C(=O)-O-C] | 0.1742 | 0.1742
MolWt| * | Molecular Weight Parameter | | -0.0944
Const| * | Equation Constant | | 0.7475
============+============================================+=========+=========
RESULT | Biowin1 (Linear Biodeg Probability) | | 0.9357
============+============================================+=========+=========
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 1.8437 | 1.8437
Frag | 1 | Ester [-C(=O)-O-C] | 4.0795 | 4.0795
MolWt| * | Molecular Weight Parameter | | -2.8160
============+============================================+=========+=========
RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.9978
============+============================================+=========+=========
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
Frag | 1 | Ester [-C(=O)-O-C] | 0.1402 | 0.1402
MolWt| * | Molecular Weight Parameter | | -0.4382
Const| * | Equation Constant | | 3.1992
============+============================================+=========+=========
RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 3.1995
============+============================================+=========+=========
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.2691 | 0.2691
Frag | 1 | Ester [-C(=O)-O-C] | 0.2290 | 0.2290
MolWt| * | Molecular Weight Parameter | | -0.2861
Const| * | Equation Constant | | 3.8477
============+============================================+=========+=========
RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 4.0597
============+============================================+=========+=========
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 | 1 | Ester [-C(=O)-O-C] | 0.3437 | 0.3437
Frag | 1 | Methyl [-CH3] | 0.0004 | 0.0004
Frag | 6 | -CH2- [linear] | 0.0494 | 0.2965
Frag | 3 | -CH2- [cyclic] | 0.0197 | 0.0592
Frag | 1 | -CH - [cyclic] | 0.0124 | 0.0124
MolWt| * | Molecular Weight Parameter | | -0.5900
Const| * | Equation Constant | | 0.7121
============+============================================+=========+=========
RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 0.8344
============+============================================+=========+=========
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Ester [-C(=O)-O-C] | 2.4462 | 2.4462
Frag | 1 | Methyl [-CH3] | 0.0194 | 0.0194
Frag | 6 | -CH2- [linear] | 0.4295 | 2.5770
Frag | 3 | -CH2- [cyclic] | 0.2365 | 0.7096
Frag | 1 | -CH - [cyclic] | -0.1295 | -0.1295
MolWt| * | Molecular Weight Parameter | | -5.7249
============+============================================+=========+=========
RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.9186
============+============================================+=========+=========
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 | 1 | Ester [-C(=O)-O-C] | 0.1719 | 0.1719
Frag | 1 | Methyl [-CH3] | -0.0796 | -0.0796
Frag | 6 | -CH2- [linear] | 0.0260 | 0.1559
Frag | 3 | -CH2- [cyclic] | -0.1200 | -0.3600
Frag | 1 | -CH - [cyclic] | 0.0395 | 0.0395
Const| * | Equation Constant | | 0.8361
============+============================================+=========+=========
RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | 0.4460
============+============================================+=========+=========
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.
Description of key information
Estimation Programs Interface Suite (2018) was run to predict the biodegradation potential of the test chemical in the presence of mixed populations of environmental microorganisms. The biodegradability of the substance was calculated using seven different models such as Linear Model, Non-Linear Model, Ultimate Biodegradation Timeframe, Primary Biodegradation Timeframe, MITI Linear Model, MITI Non-Linear Model and Anaerobic Model (called as Biowin 1-7, respectively) of the BIOWIN v4.10 software. The results indicate that test chemical is expected to be readily biodegradable.
Key value for chemical safety assessment
- Biodegradation in water:
- readily biodegradable
Additional information
Predicted data of the test chemical and various supporting weight of evidence study for its structurally and functionally similar read across substance were reviewed for the biodegradation end point which are summarized as below:
In a prediction using the Estimation Programs Interface Suite (2018), the biodegradation potential of the test chemical in the presence of mixed populations of environmental microorganisms was estimated. The biodegradability of the substance was calculated using seven different models such as Linear Model, Non-Linear Model, Ultimate Biodegradation Timeframe, Primary Biodegradation Timeframe, MITI Linear Model, MITI Non-Linear Model and Anaerobic Model (called as Biowin 1-7, respectively) of the BIOWIN v4.10 software. The results indicate that test chemical is expected to be readily biodegradable.
In a supporting weight of evidence study from authoritative database (2018) for the test chemical, biodegradation experiment was conducted for 28 days for evaluating the percentage biodegradability of test chemical. Activated sludge was used as a test inoculums for the study. Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l, respectively. The percentage degradation of test chemical was determined to be 78 and 100% by BOD and GC parameter in 28 days. Thus, based on percentage degradation, test chemical is considered to be readily biodegradable in nature.
For the test chemical,biodegradation study was conducted for 14 days for evaluating the percentage biodegradability of test chemical (J-CHECK, 2018 and EnviChem, 2014). The study was performed according to OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I). Activated sludge was used as a test inoculums for the study. Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l, respectively. The percentage degradation of test chemical was determined to be 77, 92 and 95% by BOD, TOC removal and GC parameter in 14 days. Thus, based on percentage degradation, test chemical is considered to be readily biodegradable in nature.
On the basis of above results for test chemical, it can be concluded that the test chemical can be expected to be readily biodegradable in nature.
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