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Physical & Chemical properties

Vapour pressure

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Administrative data

Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: scientifically accepted calculation method
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: software application
Title:
US EPA. [2012]. Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.10 . United States Environmental Protection Agency, Washington, DC, USA ; MPBPWIN™ Version 1.43
Author:
U.S. Environmental Protection Agency 1200 Pennsylvania Ave., N.W. (Mail Code 7406M) Washington, DC 20460
Year:
2013
Bibliographic source:
http://www.epa.gov/oppt/exposure/pubs/episuite.htm

Materials and methods

Test guideline
Guideline:
other: REACH guidance on QSARs Chapter R.6 , May 2008
Principles of method if other than guideline:
The computer program MPBPWIN (v1.43) by US-EPA is used for this estimation. It is based on the Antoine, Modified Grain and Mackay method. The Modified Grain method is preferentially adopted.
GLP compliance:
no
Remarks:
(not applicable)
Type of method:
other: QSAR calculation

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
not specified
Details on test material:
- Name of test material (as cited in study report) : 2-Pyridineethanol
- SMILES : n(c(ccc1)CCO)c1

Results and discussion

Vapour pressureopen allclose all
Temp.:
25 °C
Vapour pressure:
1.16 Pa
Remarks on result:
other: Modified Grain Method (MPBPWIN v1.43) - most relevant
Temp.:
25 °C
Vapour pressure:
14.1 Pa
Remarks on result:
other: Mackay Method (MPBPWIN v1.43)
Temp.:
25 °C
Vapour pressure:
1.32 Pa
Remarks on result:
other: Antoine Method (MPBPWIN v1.43)

Applicant's summary and conclusion

Conclusions:
The study report describes a scientifically accepted calculation method for the vapour pressure using the US-EPA software MPBPWIN v1.43.No GLP criteria are applicable for the usage of this tool and the QSAR estimation is easily repeatable.
Executive summary:

The vapour pressure of the substance 2-Pyridineethanol was determined by the computer program MPBPWIN v1.43 (EPIWIN software) by US-EPA . The program calculates the vapour pressure according to three different methods: Antoine, Modified Grain and Mackay. The Modified Grain method is preferentially adopted and therefore the most important one [Lyman, W.J., 1985. In: Environmental Exposure From Chemicals. Volume I., Neely, W.B. and Blau, G.E. (eds), Boca Raton, FL: CRC Press, Inc., Chapter 2].

A boiling point of 233.54°C and an ambient temperature of 25°C is assumed. The Antoine Method gives a result of 1.32 Pa , the Mackay Method results in a value of 14.1 Pa and according to the Modified Grain Method the substance has a vapour pressure of 1.16 Pa .