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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

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other: unpublished calculation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Department of Product Safety, data assessment, unpublished data, EPIWIN v3.12, HENRYWIN v3.10, 7.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

Constituent 1
Chemical structure
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

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.