Registration Dossier

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other: unpublished calculation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:
2006
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Department of Product Safety, data assessment, unpublished data, EPIWIN v3.12, HENRYWIN v3.10, 7.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
Name:
Unnamed
Type:
Constituent

Results and discussion

Henry's Law constant Hopen allclose all
H:
0 atm m³/mol
Temp.:
25 °C

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.