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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:
2011
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

Constituent 1
Chemical structure
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
Constituent 2
Reference substance name:
Reference substance 001
Details on test material:
Cyclodimer of isophorone diisocyanate = main constituent of title substance. No sample required.

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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