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Vapour pressure

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Reference
Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
July 2017
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
Justification for type of information:
1. SOFTWARE
Estimation Programs Interface (EPI) Suite for Microsoft Windows, v4.11 (US EPA, 2012)

2. MODEL (incl. version number)
MBBPWIN v1.43

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See section 'Test Material'.

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.

5. APPLICABILITY DOMAIN
See attached QPRF.

6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- The model estimates the Boiling Point, Melting Point and Vapour pressure for an uncharged organic compounds as required information point under Regulation (EC) No 1907/2006 [REACH], Annex VII, 7.5 Vapour Pressure (see also attached QMRF).
- See attached QPRF for reliability assessment.
Principles of method if other than guideline:
Estimation of vapour pressure using MPBPWIN programme (v 1.43)
GLP compliance:
no
Remarks:
not applicable
Type of method:
other: Estimation by MPBPWIN v 1.43 (EPISuite v 4.11 by US-EPA)
Temp.:
25 °C
Vapour pressure:
0 Pa
Remarks on result:
other: Modified Grain Method
Remarks:
The substance is within the applicability domain of the model.
Temp.:
25 °C
Vapour pressure:
0.001 Pa
Remarks on result:
other: Mackay Method
Remarks:
The substance is within the applicability domain of the model.
Temp.:
25 °C
Vapour pressure:
0 Pa
Remarks on result:
other: Antoine Method
Remarks:
The substance is within the applicability domain of the model.
Temp.:
25 °C
Vapour pressure:
0 mm Hg
Remarks on result:
other: Modified Grain Method
Remarks:
The substance is within the applicability domain of the model.
Temp.:
25 °C
Vapour pressure:
0 mm Hg
Remarks on result:
other: Mackay Method
Remarks:
The substance is within the applicability domain of the model.
Temp.:
25 °C
Vapour pressure:
0 mm Hg
Remarks on result:
other: Antoine Method
Remarks:
The substance is within the applicability domain of the model.

Calculation of vapour pressure by EPI-Win (MPBPWIn v1.43), based on structure; vapour pressure (Modified Grain Method): 0.000221 Pa

QPRF report has been created. The test chemical falls within applicability domain.

Conclusions:
vapour pressure: 0.000221 Pa at 25 °C
Executive summary:

The vapour pressure (as well as melting and boiling point) for Trimethylammonium hydrochloride was determined by the computer program MPBPWIN (v 1.43) (EPISuite v 4.11) by the U.S. Environmental Protection Agency (Chemservice S.A., 2017). The structure is denoted in its SMILES notation. As a first step the substance determines the boiling point and the melting point from individual molecular fragments. Afterwards these fragments are summed up to gain the boiling point / melting point. These values are subsequently used to calculate the vapour pressure value. The calculation is done by three different methods: Antoine, Modified Grain and Mackay, whereby the Modified Grain method is preferentially utilized.

By taking this method into account (and an estimated boiling point of ~312 °C and a melting point of 277.5 °C) the substance Timethylammonium chloride has a vapour pressure of 0.000221 Pa at 25 °C.

Description of key information

Vapour pressure: 0.000221 Pa

Key value for chemical safety assessment

Vapour pressure:
0 Pa
at the temperature of:
25 °C

Additional information

The key value is taken from the calculation using the Modified Grain Method (Chemservice S.A., 2010).