Alcohols, C9-11, branched and linear, 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

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:

0.004 Pa

Remarks on result:

other: weight-averaged value

Modified Grain method. 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, C9	CCCCCCCCCO	2.68
Alcohol, C10	CCCCCCCCCCO	0.859
Alcohol, C11	CCCCCCCCCCCO	0.396
Alcohol ethoxylates, C9, 1 EO	OCCOCCCCCCCCC	0.04
Alcohol ethoxylates, C10, 1 EO	OCCOCCCCCCCCCC	0.0115
Alcohol ethoxylates, C11, 1 EO	OCCOCCCCCCCCCCC	0.00347
Alcohol ethoxylates, C9, 3 EO	OCCOCCOCCOCCCCCCCCC	0.0000346
Alcohol ethoxylates, C10, 3 EO	OCCOCCOCCOCCCCCCCCCC	0.0000126
Alcohol ethoxylates, C11, 3 EO	OCCOCCOCCOCCCCCCCCCCC	0.00000454

 

 

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

	Mean calc. vp [Pa @ 20°C]
Free alcohols (avg of C9, C10 and C11)	1.31
C9-EO (avg of 1EO and 3EO)	0.0200
C10-EO (avg of 1EO and 3EO)	0.0058
C11-EO (avg of 1EO and 3EO)	0.00174

 

 

Result:

Weight-averaged vapour pressure of the whole substance based on normalized composition: 0.0043269 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

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, C9 AE, C10 AE and C11 AE).

GLP compliance:

no

Type of method:

other: vapour pressure estimation (calculation)

Temp.:

25 °C

Vapour pressure:

0.009 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, C9	CCCCCCCCCO	4.38
Alcohol, C10	CCCCCCCCCCO	1.45
Alcohol, C11	CCCCCCCCCCCO	0.68
Alcohol ethoxylates, C9, 1 EO	OCCOCCCCCCCCC	0.0787
Alcohol ethoxylates, C10, 1 EO	OCCOCCCCCCCCCC	0.0233
Alcohol ethoxylates, C11, 1 EO	OCCOCCCCCCCCCCC	0.00722
Alcohol ethoxylates, C9, 3 EO	OCCOCCOCCOCCCCCCCCC	0.0000796
Alcohol ethoxylates, C10, 3 EO	OCCOCCOCCOCCCCCCCCCC	0.0000296
Alcohol ethoxylates, C11, 3 EO	OCCOCCOCCOCCCCCCCCCCC	0.0000109

 

 

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

	Mean calc. vp [Pa @ 25°C]
Free alcohols (avg of C9, C10 and C11)	2.17
C9-EO (avg of 1EO and 3EO)	0.0394
C10-EO (avg of 1EO and 3EO)	0.0117
C11-EO (avg of 1EO and 3EO)	0.00362

 

 

Result:

Weight-averaged vapour pressure of the whole substance based on normalized composition: 0.0089 Pa

Reference 3

Endpoint:

vapour pressure

Type of information:

experimental study

Adequacy of study:

weight of evidence

Study period:

02-04 Apr 2012

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study with acceptable restrictions

Qualifier:

according to guideline

Guideline:

EU Method A.4 (Vapour Pressure)

Principles of method if other than guideline:

The test is conducted to determine the vapour pressure of a test substance by the Static method – using a U-tube manometer.

GLP compliance:

yes (incl. QA statement)

Type of method:

static method

Temp.:

20 °C

Vapour pressure:

117 Pa

Remarks on result:

other: extrapolated mean of runs 1 & 2

Full test results

Temp / °C	Temp / K	P / mbar	**P / Pa
Run 1
*20	293.15	1.14	114
28.5	301.65	1.8	180
41.3	314.45	3.5	350
49.0	322.15	6.0	600
61.2	334.35	10.1	1010
70.0	343.15	14.8	1480
80.7	353.85	24.0	2400
92.2	365.35	35.2	3520
100.8	373.95	46.6	4660
Run 2
*20	293.15	1.19	119
30.4	303.55	2.0	200
40.1	313.25	3.6	360
50.7	323.85	6.7	670
59.1	332.25	10.2	1020
69.8	342.95	16.5	1650
81.0	354.15	25.8	2580
91.6	364.75	36.0	3600
101.0	374.15	49.8	4980

* - Determined by extrapolation ** - Calculated

For both runs the sample was degassed for 3 hours.

Description of key information

experimental value: 117 Pa at 20 °C (EU Method A.4, static method)

estimated by calculation (based on modified Grain method): 0.0043269 Pa at 20 °C; 0.0889 Pa at 25 °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 modified Grain method (EPIsuite v4.10, 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.