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EC number: 220-476-5 | CAS number: 2778-96-3
- 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
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 4.10Estimates 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:
- no
- 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):
- 2.749 mo
- 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.
- Parameter:
- other: Half-life
- Value:
- 50
- Sampling time:
- 2.749 mo
- Remarks on result:
- other: Not readily biodegradable as estimated by BIOWIN model.
- Details on results:
- Biowin1 (Linear Model Prediction) : 0.8829: Biodegrades Fast
Biowin2 (Non-Linear Model Prediction): 0.9589: Biodegrades Fast
Biowin3 (Ultimate Biodegradation Timeframe): 2.7494: Weeks-Months
Biowin4 (Primary Biodegradation Timeframe): 3.8401: Days
Biowin5 (MITI Linear Model Prediction) : 1.0899: Biodegrades Fast
Biowin6 (MITI Non-Linear Model Prediction): 0.9755: Biodegrades Fast
Biowin7 (Anaerobic Model Prediction): 1.0710: Biodegrades Fast
Ready Biodegradability Prediction: NO - Validity criteria fulfilled:
- no
- Interpretation of results:
- not readily biodegradable
- Conclusions:
- The biodegradability of the substance was calculated using seven different Biowin 1-7 models of the BIOWIN v4.10 software. The results indicate that test chemical is expected to be not readily biodegradable.
- Executive summary:
Estimation Programs Interface Suite was run to predict the biodegradation potential of the test compound 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 not readily biodegradable.
Reference
BIOWIN (v4.10) Program Results:
==============================
SMILES : O=C(OCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC
CHEM : Octadecanoic acid, octadecyl ester
MOL FOR: C36 H72 O2
MOL WT : 536.97
--------------------------- BIOWIN v4.10 Results ----------------------------
Biowin1 (Linear Model Prediction) : Biodegrades Fast
Biowin2 (Non-Linear Model Prediction): Biodegrades Fast
Biowin3 (Ultimate Biodegradation Timeframe): Weeks-Months
Biowin4 (Primary Biodegradation Timeframe): Days
Biowin5 (MITI Linear Model Prediction) : Biodegrades Fast
Biowin6 (MITI Non-Linear Model Prediction): Biodegrades Fast
Biowin7 (Anaerobic Model Prediction): Biodegrades Fast
Ready Biodegradability Prediction: NO
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 2 | Linear C4 terminal chain [CCC-CH3] | 0.1084 | 0.2169
Frag | 1 | Ester [-C(=O)-O-C] | 0.1742 | 0.1742
MolWt| * | Molecular Weight Parameter | | -0.2556
Const| * | Equation Constant | | 0.7475
============+============================================+=========+=========
RESULT | Biowin1 (Linear Biodeg Probability) | | 0.8829
============+============================================+=========+=========
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 2 | Linear C4 terminal chain [CCC-CH3] | 1.8437 | 3.6874
Frag | 1 | Ester [-C(=O)-O-C] | 4.0795 | 4.0795
MolWt| * | Molecular Weight Parameter | | -7.6250
============+============================================+=========+=========
RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.9589
============+============================================+=========+=========
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
Frag | 1 | Ester [-C(=O)-O-C] | 0.1402 | 0.1402
MolWt| * | Molecular Weight Parameter | | -1.1866
Const| * | Equation Constant | | 3.1992
============+============================================+=========+=========
RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 2.7494
============+============================================+=========+=========
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 2 | Linear C4 terminal chain [CCC-CH3] | 0.2691 | 0.5381
Frag | 1 | Ester [-C(=O)-O-C] | 0.2290 | 0.2290
MolWt| * | Molecular Weight Parameter | | -0.7747
Const| * | Equation Constant | | 3.8477
============+============================================+=========+=========
RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 3.8401
============+============================================+=========+=========
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 | 2 | Methyl [-CH3] | 0.0004 | 0.0008
Frag | 33 | -CH2- [linear] | 0.0494 | 1.6307
MolWt| * | Molecular Weight Parameter | | -1.5975
Const| * | Equation Constant | | 0.7121
============+============================================+=========+=========
RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 1.0899
============+============================================+=========+=========
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Ester [-C(=O)-O-C] | 2.4462 | 2.4462
Frag | 2 | Methyl [-CH3] | 0.0194 | 0.0389
Frag | 33 | -CH2- [linear] | 0.4295 | 14.1733
MolWt| * | Molecular Weight Parameter | |-15.5018
============+============================================+=========+=========
RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.9755
============+============================================+=========+=========
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 | 1 | Ester [-C(=O)-O-C] | 0.1719 | 0.1719
Frag | 2 | Methyl [-CH3] | -0.0796 | -0.1591
Frag | 33 | -CH2- [linear] | 0.0260 | 0.8577
Const| * | Equation Constant | | 0.8361
============+============================================+=========+=========
RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | 1.0710
============+============================================+=========+=========
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 was run to predict the biodegradation potential of the test compound 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 not readily biodegradable.
Key value for chemical safety assessment
- Biodegradation in water:
- readily biodegradable
- Type of water:
- freshwater
Additional information
Predicted data for the target compound and various supporting weight of evidence studies for its closest read across substance were reviewed for the biodegradation end point which are summarized as below:
The first study was predicted data study in this the Estimation Programs Interface Suite was run to predict the biodegradation potential of the test compound 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 not readily biodegradable.
In a supporting weight of evidence study from authoritative database, biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of test chemical. The study was performed according to OECD Guideline 301 B "Ready Biodegradability: Modified Sturm Test (CO2 evolution)" at a temperature of 22±2°C. Bacteria collected from activated sludge of the sewage treatment plant of CH 4153 Reinach on 2/6/89 was used as a test inoculum. Initial test substance conc. used in the study was 11.3 and 23.9 mg/l, respectively. The test medium was prepared according to the method described in the guideline. 2-liter flasks equipped with gas inlet and magnetic stirrers were used as the test vessels. Aeration consisted of approx. 25 ml/min air free of carbon dioxide. 1200 ml of the mineral solution with the inoculum was aerated for 24 hours in the test vessel. In 300 ml mineral solution 0.5 ml nonylphenol 10E05PO (solution of 30 mg in 100 ml bidist. Water) and 16.3 rsp. 29.9 mg of test substance were added and homogenized. This solution was given to the test vessel which was immediately connected to the CO2 traps. The biodegradation was calculated on the basis of the theoretical carbon content of the test substance and the cumulative quantities of carbon dioxide determined on the days of measurements. Determination of the initial CO2 of the 0.05 N sodium hydroxide and the C02, absorbed in the absorbers filled with 200 ml 0.05 N sodium hydroxide on the days 7, 10, 13, 17, 20, 24, 27, and 28. Blank consisted of water as specified in the guideline containing 0.5 ml of the nonylphenol 10E05PO solution. 20 mg/L with 0.5 ml of the nonylphenol 10E05PO was used as a reference substance in the study. The percentage degradation of test substance was determined to be 15 and 2% by CO2 evolution parameter in 28 days at a chemical conc. of 11.3 and 23.9 mg/l, respectively. Thus, based on percentage degradation, test chemical is considered to be not readily biodegradable in nature.
The next biodegradation study was conducted in accordance with OECD Guideline 301 A (Ready Biodegradability: DOC Die Away Test) for 28 days for evaluating the percentage biodegradability of test substance. Mixed culture was used as test inoculum for the study. Inoculum was collected form waste water treatment plant. Initial test substance conc. used in the study was 5-10 mg/l based on ThOD . The percentage degradation of test substance 18 % by oxygen uptake parameter in 28 days. Thus, based on percentage degradation, test chemical is considered to be not readily biodegradable in nature.
On the basis of above results for target chemical and for its read across substance, it can be concluded that the test substance can be expected to be not readily biodegradable in nature.
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