Trimethyl orthoacetate

Vapour pressure

Link to relevant study record(s)

Reference

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2017-12-11

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
MpBpWin (US EPA, 2000)

2. MODEL (incl. version number)
v.4.13

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
COC(C)(OC)OC

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Please refer to the attached QMRF report

5. APPLICABILITY DOMAIN
Please refer to the attached QPRF report

Guideline:

other: REACH Guidance on QSAR R.6

Principles of method if other than guideline:

- Software tool(s) used including version: EPIWIN v.4.1
- Model(s) used: MpBpWIN v.1.43
- Model description: see field 'Justification for non-standard information' and 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information' and 'Attached justification'

Type of method:

other: QSAR prediction according to Modified Grain Method and Antoine method

Specific details on test material used for the study:

not applicable

Temp.:

25 °C

Vapour pressure:

36.5 mm Hg

Remarks on result:

other:

Remarks:

calculated with the QSAR tool MPBPWIN v1.43. The applied calculation methods were the 'Antoine method' and the 'Modified Grain Method'. The result is the mean of the outcomes of both methods. A boiling point of 108°C was used for the prediction of the vapour pressure.

Vapor Pressure Estimations (25 deg C):

(Using BP: 108.00 deg C (exp database))

VP: 32.7 mm Hg (Antoine Method)

: 4.36E+003 Pa (Antoine Method)

VP: 29.4 mm Hg (Modified Grain Method)

: 3.92E+003 Pa (Modified Grain Method)

VP: 32.5 mm Hg (Mackay Method)

: 4.34E+003 Pa (Mackay Method)

Selected VP: 31.1 mm Hg (Mean of Antoine & Grain methods)

: 4.14E+003 Pa (Mean of Antoine & Grain methods)

Conclusions:

The vapour pressure of trimethyl orthoacetate was predicted to be 31.1 mm Hg (=4.14E+003 Pa) (Mean of Antoine & Grain methods) by the QSAR tool MpBpWin v1.43 (US EPA; 2000).

Executive summary:

The vapour pressure of trimethyl orthoacetate was predicted to be 31.1 mm Hg (=4.14E+003 Pa) (Mean of Antoine & Grain methods) by the QSAR tool MpBpWin v1.43 (US EPA; 2000). The boiling point of 108 °C (value from database) was used for this calculation.

Description of key information

Vapour pressure: 31.1 mm Hg (=4.14E+003 Pa) (Mean of Antoine & Grain methods predicted by the QSAR tool MpBpWin v1.43 (US EPA; 2000))

Key value for chemical safety assessment

Vapour pressure:

4 140 Pa

at the temperature of:

25 °C