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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
January 03, 2018
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
1. SOFTWARE /MODEL
MPBPWIN v1.43 module of the US Environmental Protection Agency EPI Suite 4.1

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(C)CC1=CC=C(/C=C(C)/C=O)C=C1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
This software uses the Antoine method, the Modified Grain method and the Mackay method to calculate the vapour pressure. These QSAR methods are proposed for that purpose in the Guidance on Information Requirements and Chemical Safety Assessment, Chapter R.7a: Endpoint specific guidance, Version 6.0, July 2017, when testing is not possible. The software automatically selects the best applicable method(s), the Modified Grain method in the present case

Data source

Reference
Reference Type:
other: QSAR Calculation
Title:
Unnamed
Year:
2018
Report date:
2018

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: QSAR Calculation
Version / remarks:
This software uses the Antoine method, the Modified Grain method and the Mackay method to calculate the vapour pressure. These QSAR methods are proposed for that purpose in the Guidance on Information Requirements and Chemical Safety Assessment, Chapter R.7a: Endpoint specific guidance, Version 6.0, July 2017, when testing is not possible. The software automatically selects the best applicable method(s), the Modified Grain method in the present case.
GLP compliance:
no
Type of method:
other: se above

Test material

Constituent 1
Chemical structure
Reference substance name:
(2E)-2-methyl-3-[4-(2-methylpropyl)phenyl]prop-2-enal
EC Number:
824-059-4
Cas Number:
2147744-66-7
Molecular formula:
C14H18O
IUPAC Name:
(2E)-2-methyl-3-[4-(2-methylpropyl)phenyl]prop-2-enal
Specific details on test material used for the study:
NA

Results and discussion

Vapour pressureopen allclose all
Key result
Test no.:
#1
Temp.:
20 °C
Vapour pressure:
0.157 Pa
Test no.:
#2
Temp.:
25 °C
Vapour pressure:
0.287 Pa
Vapour pressure at 50°C (if relevant for classification of gas under pressure)
Vapour pressure:
4.22 Pa

Applicant's summary and conclusion

Conclusions:
The results were:
 Vapour pressure (20°C) = 0.157 Pa (Modified Grain method);
Vapour pressure (25°C) = 0.287 Pa (Modified Grain method);
Vapour pressure (50°C) = 4.22 Pa (Modified Grain method);