Alcohols, C10-12, ethoxylated

Vapour pressure

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

vapour pressure

Type of information:

mixture rules calculation

Adequacy of study:

weight of evidence

Study period:

2012

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Justification for type of information:

QSAR prediction, mean of Antoine and Modified Grain methods, averaged for representative constituents

Principles of method if other than guideline:

Calculation based on MPBPWIN v1.43, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

GLP compliance:

no

Type of method:

other: QSAR

Temp.:

20 °C

Vapour pressure:

0.003 Pa

Remarks on result:

other: weight-averaged value

QSAR result; transition/decomposition is not specified/reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables”

Individual calculated values for vapour pressure (taken from the EPIsuite v 4.10 report, 2012)

structure	SMILES notation used in calculation	EPI vp calc. [Pa @ 20 °C]
Alcohol, C10	CCCCCCCCCCO	0.859
Alcohol, C12	CCCCCCCCCCCCO	0.137
Alcohol ethoxylates, C10, 1 EO	OCCOCCCCCCCCCC	0.0115
Alcohol ethoxylates, C12, 1 EO	OCCOCCCCCCCCCCCC	0.00111
Alcohol ethoxylates, C10, 3 EO	OCCOCCOCCOCCCCCCCCCC	1.26E-005
Alcohol ethoxylates, C12, 3 EO	OCCOCCOCCOCCCCCCCCCCCC	1.63E-006

 

Mean calculated values for vapour pressure for each ‘sub’-group

	Mean calc. vp [Pa @ 20°C]
Free alcohols (avg of C10 and C12)	0.498
C10-EO (avg of 1EO and 3EO)	0.0057563
C12-EO (avg of 1EO and 3EO)	0.000556

 

Result:

Weight-averaged vapour pressure of the whole substance based on normalized composition: 0.003172 Pa

Reference 2

Endpoint:

vapour pressure

Type of information:

mixture rules calculation

Adequacy of study:

weight of evidence

Study period:

2012

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Justification for type of information:

QSAR prediction, mean of Antoine and Modified Grain methods, averaged for representative constituents

Qualifier:

no guideline followed

Principles of method if other than guideline:

Calculations were performed for the linear free alcohols and ethoxylated alcohols (AE) with ethoxylation degree of 1 and 3, respectively, using EPISuite v4.10, MPBPVP v1.43 (mean vapour pressure of Antoine & Grain methods).
In order to derive a single value for risk assessment, the various calculated vapour pressure values were weight-averaged using normalized values for composition (free alcohols, C10 AE and C12 AE).

GLP compliance:

no

Type of method:

other: vapour pressure estimation (calculation)

Temp.:

25 °C

Vapour pressure:

0.007 Pa

Remarks on result:

other: weight-averaged value

Individual calculated values for vapour pressure (taken from the EPIsuite v 4.10 report, 2012)

structure	SMILES notation used in calculation	EPI vp calc. [Pa @ 25°C]
Alcohol, C10	CCCCCCCCCCO	1.45
Alcohol, C12	CCCCCCCCCCCCO	0.242
Alcohol ethoxylates, C10, 1 EO	OCCOCCCCCCCCCC	0.0233
Alcohol ethoxylates, C12, 1 EO	OCCOCCCCCCCCCCCC	0.00236
Alcohol ethoxylates, C10, 3 EO	OCCOCCOCCOCCCCCCCCCC	0.0000296
Alcohol ethoxylates, C12, 3 EO	OCCOCCOCCOCCCCCCCCCCCC	0.000004

 

 

Mean calculated values for vapour pressure for each ‘sub’-group

	Mean calc. vp [Pa @ 25°C]
Free alcohols (avg of C10 and C12)	0.846
C10-EO (avg of 1EO and 3EO)	0.0117
C12-EO (avg of 1EO and 3EO)	0.00118

 

 

Result:

Weight-averaged vapour pressure of the whole substance based on normalized composition: 0.0066 Pa

Reference 3

Endpoint:

vapour pressure

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

weight of evidence

Study period:

26 Jan-13 Feb 2012

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Qualifier:

according to guideline

Guideline:

OECD Guideline 104 (Vapour Pressure Curve)

GLP compliance:

no

Type of method:

other: calculation based on the lowest possible boiling temperature, Grain-Watson estimation

Temp.:

ca. 20 °C

Vapour pressure:

<= 12 Pa

Remarks on result:

other: Grain-Watson estimation

Temp.:

20 °C

Vapour pressure:

0 hPa

Remarks on result:

other: result disregarded, experimental value extrapolated from vapor pressure curve (DSC measurements) not in the recommended range

No informaton on transition / decomposition is given. The calculation is based on the lowest possible boiling temperature (187 °C).

Description of key information

estimated by calculation (based on Antoine and Modified Grain method, weight-averaged value): 0.003172 Pa at 20 °C (EPIsuite v4.10)
estimated by calculation (based on Grain-Watson estimation method): =< 12 Pa at 20 °C
experimental value: 2.6E-6 mbar (extrapolated from vapor pressure curve (DSC measurements), disregarded)

Key value for chemical safety assessment

Vapour pressure:

0.003 Pa

at the temperature of:

20 °C

Additional information

The vapour pressure of the substance was determined experimentally using boiling point measurements at different pressures and estimated by calculation based on the Grain-Watson Method (according to OECD 104) or the modified Grain method (EPIsuite v4.10).

 

The experimental value was considered to be not reliable, as it fell outside the recommended range for DSC-based vapour pressure deduction (range: 1-1000 mbar). Alternatively, the Grain-Watson estimation procedure according the OECD Method 104 was applied, which takes into account boiling point data. 

 

Additionally, the vapour pressures of possible individual constituents of the substance were calculated using EPIsuite v 4.10 (MPBPVP v 1.43). In order to derive a vapour pressure value for the whole substance, weighting based on normalized composition was applied to the individual data.

 

In view of the low vapour pressure values obtained from the calculations, EPIsuite weight-averaged value is used to derive the key value for chemical safety assessment.