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EC number: 223-861-6 | CAS number: 4098-71-9
Henry's Law constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- Henry's law constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- not applicable
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Accepted calculation method
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- Calculation: Vapour pressure x molecular weight / water solubility = 0.0635 Pa x 222.29 g/mol / (15 g/m3)
- H:
- ca. 0.941 Pa m³/mol
- Temp.:
- 20 °C
- Atm. press.:
- 1 013 hPa
- Conclusions:
- The calculated Henry’s law constant of 0.941 Pa m3/mol indicates low volatility from aqueous solution. 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:
Due to hydrolysis the Henry’s law constant cannot be measured. The calculated Henry’s law constant of 0.941 Pa m3/mol (vapour pressure x molecular weight / water solubility) at 20-23 °C indicates low volatility from aqueous solution. 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.
- Endpoint:
- Henry's law constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 2006
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Accepted calculation method
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- Empirical Quantitative Structure-Activity Relationship (QSAR): calculation with HENRYWIN v3.10
- H:
- 6.66 Pa m³/mol
- Temp.:
- 25 °C
- Atm. press.:
- 1 013 hPa
- Conclusions:
- The Henry's Law Constant of isophorone diisocyanate at 25 °C is calculated as 6.57E-5 atm m3/mol * 101325 Pa/atm = 6.66 Pa m3/mol with the Bond method of HENRYWIN v3.10. The Group method is not applicable.
- Executive summary:
The Henry's Law Constant of isophorone diisocyanate at 25 °C is calculated as 6.57E-5 atm m3/mol * 101325 Pa/atm = 6.66 Pa m3/mol with the Bond method of HENRYWIN v3.10. The Group method is not applicable. The result is of little relevance because isophorone diisocyanate is hydrolyzed rapidly under environmental conditions.
- Endpoint:
- Henry's law constant
- Data waiving:
- study technically not feasible
- Justification for data waiving:
- other:
Referenceopen allclose all
Description of key information
The calculated Henry’s law constant of 0.941 Pa m3/mol (vapour pressure x molecular weight / water solubility) at 20-23 °C indicates low volatility from aqueous solution.
Key value for chemical safety assessment
- Henry's law constant (H) (in Pa m³/mol):
- 0.941
- at the temperature of:
- 20 °C
Additional information
Due to hydrolysis the Henry’s law constant cannot be measured. 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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