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EC number: 209-810-0 | CAS number: 593-81-7
Vapour pressure
Administrative data
Link to relevant study record(s)
- 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.
- 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.
Reference
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.
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).
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
