Citral

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other: unpublished calculation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:

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Department of Product Safety, data assessment, unpublished data, EPIWIN v3.12, HENRYWIN v3.10, 7.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

Test material information

Constituent 1

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 H

Henry's Law constant H 1

H:

0 atm m³/mol

Temp.:

25 °C

Henry's Law constant H 2

H:

0 atm m³/mol

Henry's Law constant H 3

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.