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EC number: 938-351-5 | CAS number: -
Distribution modelling
Administrative data
- Endpoint:
- distribution modelling
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- key study
- Study period:
- calculated 2011-03-25
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Accepted calculation method
Data source
Reference
- Reference Type:
- other company data
- Title:
- Unnamed
- Year:
- 2 011
- Report date:
- 2011
Materials and methods
- Model:
- calculation according to Mackay, Level I
- Calculation programme:
- Self-made, equivalent to Level I V. 2.11 with standard settings
- Release year:
- 2 011
- Media:
- air - biota - sediment(s) - soil - water
Test material
- Reference substance name:
- 2,4-dioxo-1,3-diazetidine-1,3-diylbis[methylene(1,5,5-trimethylcyclohexane-1,3-diyl)] diisocyanate
- EC Number:
- 245-617-8
- EC Name:
- 2,4-dioxo-1,3-diazetidine-1,3-diylbis[methylene(1,5,5-trimethylcyclohexane-1,3-diyl)] diisocyanate
- Cas Number:
- 23370-68-5
- Molecular formula:
- C24H36N4O4
- IUPAC Name:
- 1,3-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-1,3-diazetidine-2,4-dione
- Reference substance name:
- Reference substance 001
- Details on test material:
- Cyclodimer of isophorone diisocyanate = main constituent of title substance. No sample required.
Constituent 1
Constituent 2
Study design
- Test substance input data:
- Molecular weight: 444,58 g/mol
log Kow: 9,73
Vapour pressure: 0,0000000648 Pa
Water solubility: 0,0000000454 g/l
Melting point: < 20 °C - Environmental properties:
- Air: 6 000 000 000 m3, 1.206 kg/m3
Water: 7 000 000 m3, 1000 kg/m3
Soil: 45 000 m3, 1500 kg/m3, 2 % OC
Sediment: 21 000 m3, 1300 kg/m3, 5 % OC
Susp. sediment: 35 m3, 1500 kg/m3, 16.7 % OC
Fish: 7 m3, 1000 kg/m3, 5 % fat
Aerosol: 0.12 m3, 1500 kg/m3
Temperature: 20 °C
Results and discussion
Percent distribution in media
- Air (%):
- 0
- Water (%):
- 0
- Soil (%):
- 49.526
- Sediment (%):
- 50.076
- Susp. sediment (%):
- 0.322
- Biota (%):
- 0.031
- Aerosol (%):
- 0.045
Applicant's summary and conclusion
- Conclusions:
- According to a Mackay Level I model calculation the main target compartments for isophorone diisocyanate cyclodimer will be sediment and soil (50 % each). Similar behaviour is expected for the higher oligomers. However, due to rapid hydrolysis no equilibrium partitioning in the environment can be established.
- Executive summary:
According to a Mackay Level I model calculation the main target compartments for isophorone diisocyanate cyclodimer will be sediment and soil (50 % each). However, due to rapid hydrolysis no equilibrium partitioning in the environment can be established.
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