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Administrative data

Endpoint:
Henry's law constant
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
other information
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

Principles of method if other than guideline:
Calculation: Vapour pressure x molecular weight / water solubility = 6.48E-8 Pa * 444.58 g/mol / 4.54E-5 g/m3

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.

Results and discussion

Henry's Law constant H
H:
0.63 Pa m³/mol
Temp.:
25 °C
Atm. press.:
1 013.25 hPa

Applicant's summary and conclusion

Conclusions:
The calculated Henry’s law constant of 0.63 Pa m3/mol indicates low volatility of isophorone diisocyanate cyclodimer from surface waters. Similar behaviour is expected for the higher oligomers.
Executive summary:

The calculated Henry’s law constant of 0.63 Pa m3/mol indicates low volatility of isophorone diisocyanate cyclodimer from surface waters.

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