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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Physical & Chemical properties

Vapour pressure

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Reference
Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Remarks:
The scientific validity of the (Q)SAR model has been established in accordance with the OECD Principles for (Q)SAR Model Validation.
Principles of method if other than guideline:
MPBPWIN v1.43
QMRF and QPRF are attached in IUCLID
GLP compliance:
no
Type of method:
other: QSAR, Modified Grain Method
Vapour pressure:
0.002 mm Hg
Remarks on result:
other: Using measured BP of 216°C & MP of 93.5°C
Vapour pressure:
0.329 Pa
Remarks on result:
other: Using measured BP of 216°C & MP of 93.5°C

Supporting documentation is provided in the attached QPRF and QMRF.

Conclusions:
2.47E-03 mmHg (0.329 Pa) estimated using measured BP 216°C & MP 93.5°C in MPBPWIN v1.43 Modified Grain Method.
Executive summary:

A vapour pressure (VP) of 2.47E-03 mm Hg (Modified Grain Method) was estimated using the measured boiling point of 216°C and melting point of 93.5°C in MPBPWIN v1.43. This equates to a VP of 0.329 Pa.

 

The test set of the VP portion of the MPBPWIN v1.43 was extracted and clustered with the test substance to identify closely related analogues from which an evaluation could be made of the robustness of the VP estimate. Leadscope clustering helped to identify nine other analogues with predicted and experimental values in good agreement. The estimated value for the test substance is hence expected to be a reasonable prediction. Adequate documentation has been provided by way of the QPRF and the associated QMRF for MPBPWIN v1.43. In accordance with section 1.3 for (Q)SAR within Annex XI of the REACH text, all the conditions have been satisfied.

Description of key information

Estimated using measured BP 216°C & MP 93.5°C in MPBPWIN v1.43 Modified Grain Method.

Key value for chemical safety assessment

Vapour pressure:
0.329 Pa

Additional information