Reaction mass of 2-amino-2-methyl-1-propanol hydrochlorid (3207-12-3) and 2-amino-2-methyl-1-propanol (124-68-5)

Vapour pressure

Administrative data

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

2018-03-28

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Justification for type of information:

Please refer to the QMRF and QPRF files provided under the section attached justification.

Data source

Reference

Reference 1

Reference Type:

other company data

Title:

Unnamed

Year:

2019

Report date:

2019

Reference 2

Reference Type:

other: Estimation software

Title:

Estimation Programs Interface Suite for Microsoft Windows, v4.11

Author:

US EPA

Year:

2012

Bibliographic source:

United States Environmental Protection Agency, Washington, DC, USA; November 2012

Reference 3

Reference Type:

publication

Title:

Handbook of Chemical Property Estimation Methods

Author:

Lyman, W.J., Reehl, W.F. and Rosenblatt, D.H.

Year:

1990

Bibliographic source:

Lyman, W.J., Reehl, W.F. and Rosenblatt, D.H.   1990.   Handbook of Chemical Property Estimation Methods.  Washington, DC: American Chemical Society, Chapter 14.

Reference 4

Reference Type:

publication

Title:

Environmental Exposure From Chemicals

Author:

Lyman, W.J.

Year:

1985

Bibliographic source:

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.

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: ECHA Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals

Version / remarks:

May 2008

Deviations:

no

Principles of method if other than guideline:

Estimation of vapour pressure using MPBPwin v1.43 as part of EPISuite

GLP compliance:

no

Type of method:

other: Calculation

Test material

Test material information

Constituent 1

Reference substance name:

(2-hydroxy-1,1-dimethylethyl)ammonium chloride

EC Number:

221-713-5

EC Name:

(2-hydroxy-1,1-dimethylethyl)ammonium chloride

Cas Number:

3207-12-3

Molecular formula:

C4H11NO.ClH

IUPAC Name:

1-hydroxy-2-methylpropan-2-aminium chloride

Specific details on test material used for the study:

SMILES: OCC(N(H)(H)(H)CL)(C)C

Results and discussion

Vapour pressure

Key result

Test no.:

#1

Temp.:

25 °C

Vapour pressure:

0 Pa

Any other information on results incl. tables

MPBPVP (v1.43) Program Results:

===============================

Experimental Database Structure Match: no data

 

SMILES : OCC(N(H)(H)(H)CL)(C)C

CHEM  : 1-Propanol, 2-amino-2-methyl-, hydrochloride

MOL FOR: C4 H12 CL1 N1 O1

MOL WT : 125.60

------------------------ SUMMARY MPBVP v1.43 --------------------

Vapor Pressure Estimations (25 deg C):

(Using BP: 360.91 deg C (estimated))

(Using MP: 136.63 deg C (estimated))

VP: 6.36E-008 mm Hg (Antoine Method) : 8.49E-006 Pa (Antoine Method)

VP: 1.91E-007 mm Hg (Modified Grain Method) : 2.54E-005 Pa (Modified Grain Method)

VP: 1.14E-005 mm Hg (Mackay Method) : 0.00152 Pa (Mackay Method)

Selected VP: 1.91E-007 mm Hg (Modified Grain Method) : 2.54E-005 Pa (Modified Grain Method)

Subcooled liquid VP: 2.54E-006 mm Hg (25 deg C, Mod-Grain method) : 0.000338 Pa (25 deg C, Mod-Grain method)

Applicant's summary and conclusion

Conclusions:

Using MPBPWIN v1.43 the vapour pressure of the test item was calculated to be 2.54E-5 Pa at 25 °C. The substance is within the applicability domain of the model.

Executive summary:

The vapour pressure was calculated using MPBPWIN v1.43 as part of EPISuite v4.11 from US Environmental Protection Agency.

Using using MPBPWIN v1.43 the vapour pressure of the test item was calculated to be 2.54E-5 Pa at 25 °C (EPI Suite, 2014).

 

The adequacy of a prediction depends on the following conditions:

a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;

b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;

c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;

d) the (Q)SAR model is relevant for the regulatory purpose.

 

For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.

 

Description of the prediction Model

The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file. 

 

Assessment of estimation domain

The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.