Sodium mentholate

Vapour pressure

Link to relevant study record(s)

Reference

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

17 AUG 2020

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)
MPBPWIN v1.43

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(C)C1CCC(C)C(C1)O[Na]

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).
- See attached QPRF for reliability assessment.

Guideline:

other: REACH Guidance on QSARs R.6

Principles of method if other than guideline:

- Software tool(s) used including version: EpiSuite v4.11
- Model(s) used: MPBPWIN v1.43
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'

GLP compliance:

no

Remarks:

not applicable

Type of method:

other: calculation method

Specific details on test material used for the study:

CC(C)C1CCC(C)C(C1)O[Na]

Temp.:

25 °C

Vapour pressure:

0 Pa

Conclusions:

The vapour pressure of the substance was predicted to be 2.29E-8 Pa by the QSAR model MPBPWIN v1.43.

Executive summary:

The vapour pressure of the substance was predicted with the model MPBPWIN v1.43 implemented in EPIWIN v4.1 by US-EPA (2012).

Based on estimated melting point and boiling point the vapour pressure was predicted to be 5.06E-9 mm Hg in this model (Modified Grain Method). The prediction was also performed with the user-entered experimental melting point of 306°C. Using this value and an estimated boiling point of 462.5°C the vapour pressure was calculated to be 1.72^-10 mm Hg (2.29^-8 Pa) (Modified Grain Method). As an experimental value as basis for the prediction increases the reliability, the value of 1.72^-10 mm Hg (2.29^-8 Pa) is taken as key result.

Description of key information

QSAR, MPBPWIN v1.43 (EPISuite v4.11, US EPA 2012), vapour pressure = 2.29^-8

Key value for chemical safety assessment

Vapour pressure:

0 Pa

at the temperature of:

25 °C

Additional information

The vapour pressure of the substance was predicted with the model MPBPWIN v1.43 implemented in EPIWIN v4.1 by US-EPA (2012).

Based on estimated melting point and boiling point the vapour pressure was predicted to be 5.06E-9 mm Hg in this model (Modified Grain Method). The prediction was also performed with the user-entered experimental melting point of 306°C. Using this value and an estimated boiling point of 462.5°C the vapour pressure was calculated to be 1.72^-10mm Hg (2.29^-8Pa) (Modified Grain Method). As an experimental value as basis for the prediction increases the reliability, the value of 1.72^-10mm Hg (2.29^-8Pa) is taken as key result.