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EC number: 226-394-6 | CAS number: 5392-40-5
Henry's Law constant
Administrative data
- Endpoint:
- Henry's law constant
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: generally accepted calculation method
Data source
Reference
- Reference Type:
- other: unpublished calculation
- Title:
- No information
- Author:
- BASF AG
- Year:
- 2 006
- Bibliographic source:
- Department of Product Safety, data assessment, unpublished data, EPIWIN v3.12, HENRYWIN v3.10, 7. Dec. 2006.
Materials and methods
- Principles of method if other than guideline:
- Henry's Law constant of citral was calculated using EPIWIN v3.12, HENRYWIN v3.10.
- GLP compliance:
- no
Test material
- Reference substance name:
- (Z)-3,7-dimethylocta-2,6-dienal
- EC Number:
- 203-379-2
- EC Name:
- (Z)-3,7-dimethylocta-2,6-dienal
- Cas Number:
- 106-26-3
- Molecular formula:
- C10H16O
- IUPAC Name:
- (2Z)-3,7-dimethylocta-2,6-dienal
Constituent 1
Results and discussion
Henry's Law constant Hopen allclose all
- H:
- 0 atm m³/mol
- Temp.:
- 25 °C
- H:
- 0 atm m³/mol
- H:
- 0 atm m³/mol
Applicant's summary and conclusion
- Executive summary:
Henry's Law constant of citral was calculated using EPIWIN v3.12, HENRYWIN v3.10. The calculation yielded values of 3.76 x 10E-4 atm x m³/mole (38.1 Pa x m³/mole) and 4.35 x 10E-5 atm x m³/mole (4.41 Pa x m³/mole; at 25°C each) using the bond and group method, respectively. The calculation of Henry's Law constant according to the equation H=vp/ws and using EPIWIN estimates for water solubility and vapour pressure resulted in a Henry's Law constant of 2.16 x 10E-4 atm x m³/mole (21.9 Pa x m³/mole; at 25°C). The results point on a moderate to high volatility of citral from aqueous solution.
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