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EC number: 223-861-6 | CAS number: 4098-71-9
Distribution modelling
Administrative data
- Endpoint:
- distribution modelling
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 006
- Report date:
- 2006
Materials and methods
- Model:
- calculation according to Mackay, Level I
- Calculation programme:
- Level I Version 3.00, Trent University (2004)
- Release year:
- 2 004
- Media:
- air - biota - sediment(s) - soil - water
Test material
- Reference substance name:
- 3-isocyanatomethyl-3,5,5-trimethylcyclohexyl isocyanate
- EC Number:
- 223-861-6
- EC Name:
- 3-isocyanatomethyl-3,5,5-trimethylcyclohexyl isocyanate
- Cas Number:
- 4098-71-9
- Molecular formula:
- C12H18N2O2
- IUPAC Name:
- 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
- Reference substance name:
- Isophorone diisocyanate
- IUPAC Name:
- Isophorone diisocyanate
Constituent 1
Constituent 2
Study design
- Test substance input data:
- Molecular weight: 222.29 g/mol
log Pow: 4.75
Vapour pressure: 0.0635 Pa
Water solubility: 0.015 g/l
Melting point: -60 °C - Environmental properties:
- Volumes, densities, and organic carbon / fat concentration:
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 (%):
- 3.211
- Water (%):
- 9.703
- Soil (%):
- 43.146
- Sediment (%):
- 43.626
- Susp. sediment (%):
- 0.28
- Biota (%):
- 0.027
- Aerosol (%):
- 0.006
Applicant's summary and conclusion
- Conclusions:
- Distribution modelling according to Mackay Level I indicates that the main target compartments will be soil and sediment with approximately 43 % each, followed by water with about 10 %. Environmental distribution considerations for isophorone diisocyanate are of little relevance because the reaction with water is expected to eliminate the substance from the environment rapidly.
- Executive summary:
Distribution modelling according to Mackay Level I indicates that the main target compartments will be soil and sediment with approximately 43 % each, followed by water with about 10 %. Environmental distribution considerations for isophorone diisocyanate are of little relevance because the reaction with water is expected to eliminate the substance from the environment rapidly.
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