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Physical & Chemical properties

Water solubility

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Endpoint:
water solubility
Type of information:
mixture rules calculation
Adequacy of study:
supporting study
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, WATERNT v1.01 est (estimate from fragments).

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: QSAR
Water solubility:
93.4 mg/L
Temp.:
25 °C
Remarks on result:
other: weight-averaged value

Individual calculated values for water solubility (taken from the EPIsuite v 4.10 report, 2012)

structure

SMILES notation used in calculation

EPI water sol. calc.

[mg/L]

Alcohol, C10

CCCCCCCCCCO

78.606

Alcohol, C12

CCCCCCCCCCCCO

7.8034

Alcohol ethoxylates, C10, 1 EO

OCCOCCCCCCCCCC

159.46

Alcohol ethoxylates, C12, 1 EO

OCCOCCCCCCCCCCCC

15.311

Alcohol ethoxylates, C10, 3 EO

OCCOCCOCCOCCCCCCCCCC

576.44

Alcohol ethoxylates, C12, 3 EO

OCCOCCOCCOCCCCCCCCCCCC

53.304

 

Mean calculated values for water solubility for each ‘sub’-group

 

Mean calc. water sol.

[mg/L]

Free alcohols (avg of C10 and C12)

43.205

C10-EO (avg of 1EO and 3EO)

367.95

C12-EO (avg of 1EO and 3EO)

34.308

 

Result:

Weight-averaged water solubility of the whole substance based on normalized composition: 93.4 mg/L

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

Conclusions:
Interpretation of results (migrated information): slightly soluble (0.1-100 mg/L)
Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
key study
Study period:
13 - 21 Feb 2012
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
EU Method A.6 (Water Solubility)
Principles of method if other than guideline:
In-house test procedure VTA34N0003.01.
GLP compliance:
no
Type of method:
flask method
Water solubility:
0.25 g/L
Temp.:
20 °C
pH:
7.7

Incubation time (h)

Weighed sample (mg), suspended in 100 mL of water

pH

Concentration (mg/L)

24

30.20

7.7

260.0

48

30.30

7.7

247.8

72

30.61

7.7

243.8

Thus, the following rounded value for water solubility of the the test item Alcohols, C10 -12, Ethoxylated (2,5 EO) can be reported according to EU test method EEC A.6 (L383 A, p. 54 -62, 1992): 0.25 g/L at 20 °C.

The acceptance criteria of the test, i.e. the concentrations measured in at least the two last vessels do not differ by more than 15%, is fulfilled. The maximum difference of all measured concnetrations is 6.47%.

Conclusions:
Interpretation of results : moderately soluble (100-1000 mg/L)

Description of key information

experimental value: 0.25 g/L at 20 °C, pH=7.7 (EU Method A.6)

Key value for chemical safety assessment

Water solubility:
250 mg/L
at the temperature of:
20 °C

Additional information

The water solubility of the substance was determined experimentally and estimated by calculation based on fragments. The calculation was performed on possible individual constituents of the substance and in the end weight-averaged to obtain a value for water solubility representative for the whole substance of 0.0934 g/L at 25 °C (EPIsuite v4.10, WATERNT v 1.01 est). The experimental data with the higher reliability is used as a key study. The QSAR calculations support the experimental data.