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EC number: 202-039-0 | CAS number: 91-08-7
- 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)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: 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:
- 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):
- 2.739 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:
- 2.739 mo
- Remarks on result:
- other: Other details not known
- Details on results:
- Biowin1 (Linear Model Prediction) : 0.7193: Biodegrades Fast
Biowin2 (Non-Linear Model Prediction): 0.7526: Biodegrades Fast
Biowin3 (Ultimate Biodegradation Timeframe):2.7394: Weeks-Months
Biowin4 (Primary Biodegradation Timeframe): 3.5279: Days-Weeks
Biowin5 (MITI Linear Model Prediction) : 0.2601: Does Not Biodegrade Fast
Biowin6 (MITI Non-Linear Model Prediction): 0.1377: Does Not Biodegrade Fast
Biowin7 (Anaerobic Model Prediction): 0.1780: Does Not Biodegrade Fast
Ready Biodegradability Prediction: NO - Validity criteria fulfilled:
- not specified
- Interpretation of results:
- other: 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 2,6-Toluene diisocyanate is not expected to be readily biodegradable.
- Executive summary:
Estimation Programs Interface Suite (EPI suite, 2016) was run to predict the biodegradation potential of the test compound 2,6-Toluene diisocyanate (CAS no. 91 -08 -7) 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 2,6-Toluene diisocyanate is not expected to be readily biodegradable.
Reference
BIOWIN (v4.10) Program Results:
==============================
SMILES : O=C=Nc(c(c(N=C(=O))cc1)C)c1
CHEM : Benzene, 1,3-diisocyanato-2-methyl-
MOL FOR: C9 H6 N2 O2
MOL WT : 174.16
--------------------------- 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-Weeks
Biowin5 (MITI Linear Model Prediction) : Does Not Biodegrade Fast
Biowin6 (MITI Non-Linear Model Prediction): Does Not Biodegrade Fast
Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast
Ready Biodegradability Prediction: NO
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Alkyl substituent on aromatic ring | 0.0547 | 0.0547
MolWt| * | Molecular Weight Parameter | | -0.0829
Const| * | Equation Constant | | 0.7475
============+============================================+=========+=========
RESULT | Biowin1 (Linear Biodeg Probability) | | 0.7193
============+============================================+=========+=========
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Alkyl substituent on aromatic ring | 0.5771 | 0.5771
MolWt| * | Molecular Weight Parameter | | -2.4731
============+============================================+=========+=========
RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.7526
============+============================================+=========+=========
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 | Alkyl substituent on aromatic ring | -0.0749 | -0.0749
MolWt| * | Molecular Weight Parameter | | -0.3849
Const| * | Equation Constant | | 3.1992
============+============================================+=========+=========
RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 2.7394
============+============================================+=========+=========
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Alkyl substituent on aromatic ring | -0.0685 | -0.0685
MolWt| * | Molecular Weight Parameter | | -0.2513
Const| * | Equation Constant | | 3.8477
============+============================================+=========+=========
RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 3.5279
============+============================================+=========+=========
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 | Aromatic-CH3 | 0.0415 | 0.0415
Frag | 3 | Aromatic-H | 0.0082 | 0.0247
MolWt| * | Molecular Weight Parameter | | -0.5181
Const| * | Equation Constant | | 0.7121
============+============================================+=========+=========
RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 0.2601
============+============================================+=========+=========
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Aromatic-CH3 | 0.3072 | 0.3072
Frag | 3 | Aromatic-H | 0.1201 | 0.3604
MolWt| * | Molecular Weight Parameter | | -5.0278
============+============================================+=========+=========
RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.1377
============+============================================+=========+=========
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 | Alkyl substituent on aromatic ring | -0.1145 | -0.1145
Frag | 1 | Aromatic-CH3 | -0.2573 | -0.2573
Frag | 3 | Aromatic-H | -0.0954 | -0.2863
Const| * | Equation Constant | | 0.8361
============+============================================+=========+=========
RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | 0.1780
============+============================================+=========+=========
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 (EPI suite, 2016) was run to predict the biodegradation potential of the test compound 2,6-Toluene diisocyanate (CAS no. 91 -08 -7) 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 2,6-Toluene diisocyanate is not expected to be readily biodegradable.
Key value for chemical safety assessment
- Biodegradation in water:
- under test conditions no biodegradation observed
Additional information
Predicted data for the test compound 2,6-Toluene diisocyanate (CAS No. 91-08-7) and the study for its read across substance were reviewed for the biodegradation end point which are summarized as below:
Estimation Programs Interface Suite (EPI suite, 2016) was run to predict the biodegradation potential of the test compound 2,6-Toluene diisocyanate (CAS no. 91 -08 -7) 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 2,6-Toluene diisocyanate is not expected to be readily biodegradable.
Biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of read across substance Toluene 2,4-diisocyanate (CAS no. 584-84-9) (HSDB, U. S. National Library of Medicine, 2016). Conc. of inoculum used for the study was 30 mg/l and initial substance conc. used in the study was 100 mg/l. No degradation of read across substance was observed in 28 days by BOD parameter. Thus, the substance Toluene 2,4 -diisocyanate is considered to be not readily biodegradable in water.
Biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of read across substance Bitolylene diisocyanate (CAS no. 91-97-4) (J-CHECK, 2016). The percentage degradation of read across substance was determined to be 4% by O2 consumption and 0% by both Test mat. analysis and GC in 28 days. Most of the substance Bitolylene diisocyanate remained in (Activated sludge + substance) system, while little part changed and polymerized the substance, then small amount of insoluble polymerized transformation products were formed. Thus, based on percentage degradation, Bitolylene diisocyanate was considered to be not readily biodegradable in water.
Biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of read across substance1,5-Naphthylene di-isocyanate (CAS no. 3173-72-6) (J-CHECK, 2016). The percentage degradation of read across substance was determined to be 0% by O2 consumption in 28 days. Some of the substance degraded and formed 1,5-Diaminonaphthalene (not readily biodegradable, not high bioaccumulation) and high poly merized transformation products were formed by polymerizing 1,5-Diaminonaphthalene (transformation product) and remaining(average 37%) substance. It was considered that the reason of loss of material balance is caused by generation of high polymerized transformation products. It was considered that the reason of BOD value in (Activated sludge + read across substance) system being lower than sludge blank was caused by inhibition of substance being isocyanate against activated sludge. Thus, based on percentage degradation,1,5-Naphthylene di-isocyanate was considered to be not readily biodegradable in water.
On the basis of above results for target and read across substance, it can be concluded that the test substance2,6-Toluene diisocyanatecan be expected to be not readily biodegradable in nature.
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