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EC number: 500-446-0 | CAS number: 160901-09-7 1 - 2.5 moles ethoxylated
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 15 Nov 2019 - 21 Feb 2020
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.6 (Water Solubility)
- GLP compliance:
- no
- Type of method:
- flask method
- Water solubility:
- >= 400 - <= 800 mg/L
- Loading of aqueous phase:
- 3 other: average; 1.5-4.5 g/L
- Incubation duration:
- >= 24 - <= 48 h
- Temp.:
- 20 °C
- pH:
- >= 7.6 - <= 8.2
- 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
- Justification for type of information:
- QSAR prediction
- 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, C9 AE, C10 AE and C11 AE). - GLP compliance:
- no
- Type of method:
- other: QSAR
- Water solubility:
- 174.3 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: weight-averaged value
- Conclusions:
- Interpretation of results (migrated information): moderately soluble (100-1000 mg/L)
- Endpoint:
- water solubility
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- supporting study
- Study period:
- 2012
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.6 (Water Solubility)
- Principles of method if other than guideline:
- estimation by suitable equations (Lyman et al, 1990)
WATERNTv1.01
WSKOWv1.41 - GLP compliance:
- yes (incl. QA statement)
- Type of method:
- other: QSAR
- Water solubility:
- >= 1.69 - <= 69.3 mg/L
- Remarks on result:
- other: Estimation by suitable equations (Lyman)
- Water solubility:
- >= 94.58 - <= 246.7 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: WATERNTv1.01
- Water solubility:
- >= 43.7 - <= 157.6 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: WSKOWv1.41
- Details on results:
- Estimation by suitable equations (Lyman):
The Log P was substituted into the two mentioned equations and then followed by the calculation of the geometric mean.
Referenceopen allclose all
Preliminary test:
Experiment |
Water [mL] |
Test Item [mg] |
Result |
A |
2.0 |
50.9 |
Hazy mixture |
B |
2.0 |
12.3 |
Hazy mixture |
C |
8.0 |
6.3 |
Hazy mixture |
D |
30 |
8.7 |
Hazy mixture |
E |
100 |
4.5 |
Clear solution |
Based on these results, the flask method is suitable for the determination of the water solubility of the test item.
The aliquots aqueous phase and standard solution used for the measurement are given in the table below. The amount of internal standard (calculated from the concentration of the internal standard solution) in the test solutions is also given. The intensities representing OCH2 and OCH2CH2C functionalities of the test item were determined relative to the signal of the internal standard potassium hydrogen phthalate (integral normalized to 100).
Test solution |
Time (h) |
Aliquot aqueous phase (mg) |
Aliquot standard solution (mg) |
Internal standard (mg) |
Integral 1 (OCH2) |
Integral 2 (OCH2CH2C) |
1 |
24 |
905.88 |
115.47 |
2.247 |
40.84 |
2.76 |
1 |
48 |
908.31 |
111.30 |
2.165 |
35.24 |
2.62 |
2 |
24 |
900.27 |
108.03 |
2.102 |
43.75 |
2.76 |
2 |
48 |
910.66 |
117.40 |
2.284 |
52.05 |
2.56 |
3 |
24 |
903.27 |
113.76 |
2.213 |
68.76 |
2.79 |
3 |
48 |
929.36 |
108.03 |
2.102 |
56.48 |
3.14 |
These signals are used as markers for the quantification of the test item in the aqueous phases of the test mixtures.
The table below summarizes the water solubilities determined for the test item using the following marker signals in the 1H NMR spectrum of the aqueous phases of the test mixtures:
Test solution |
Time (h) |
Nominal loading (g/L) |
Water solubility determined using marker OCH2 (mg/L) |
Water solubility determined using marker OCH2CH2C (mg/L) |
||
1 |
24 |
1.57 |
436 |
399 |
212 |
203 |
1 |
48 |
1.56 |
361 |
194 |
||
2 |
24 |
3.16 |
439 |
500 |
200 |
199 |
2 |
48 |
3.13 |
561 |
199 |
||
3 |
24 |
4.40 |
724 |
637 |
212 |
216 |
3 |
48 |
4.46 |
549 |
220 |
The determined water solubility of the test item appears to be a function of the loading/concentration in the aqueous solution test mixtures. This can be explained by the enrichment of the more polar species in the aqueous phase. Since a higher ethoxylation grade causes a higher polarity, the OCH2 signal is more sensitive to this enrichment than the OCH2CH2C signal, representing the fatty alcohol alkyl chains. It was not possible to specifically identify which constituents of the test item were more water soluble than others using the non-specific 1H NMR method. Due to the independent solubility characteristics of the test item, no discrete value for the water solubility could be determined. An enrichment of the more polar components of the test item in the aqueous phase was observed.
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, C9 |
CCCCCCCCCO |
246.7 |
Alcohol, C10 |
CCCCCCCCCCO |
78.606 |
Alcohol, C11 |
CCCCCCCCCCCO |
24.849 |
Alcohol ethoxylates, C9, 1 EO |
OCCOCCCCCCCCC |
511.06 |
Alcohol ethoxylates, C10, 1 EO |
OCCOCCCCCCCCCC |
159.46 |
Alcohol ethoxylates, C11, 1 EO |
OCCOCCCCCCCCCCC |
49.516 |
Alcohol ethoxylates, C9, 3 EO |
OCCOCCOCCOCCCCCCCCC |
1889.2 |
Alcohol ethoxylates, C10, 3 EO |
OCCOCCOCCOCCCCCCCCCC |
576.44 |
Alcohol ethoxylates, C11, 3 EO |
OCCOCCOCCOCCCCCCCCCCC |
175.48 |
Mean calculated values for water solubility for each ‘sub’-group
|
Mean calc. water sol. [mg/L] |
Free alcohols (avg of C9, C10 and C11) |
116.72 |
C9-EO (avg of 1EO and 3EO) |
1200.13 |
C10-EO (avg of 1EO and 3EO) |
367.95 |
C11-EO (avg of 1EO and 3EO) |
112.498 |
Result:
Weight-averaged water solubility of the whole substance based on normalized composition: 174.3 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".
Based on the three estimation procedures described, the range of estimated water solubility has been determined as 46.66 – 157.6 mg/L.
Description of key information
400-800 mg/L, loadings 1.5 to 4.5 g/L, temp. 20 °C, pH 7.6 to 8.2 (OECD 105, flask method).
Supporting studies:
1. estimated by calculation (based on structure and fragments): 0.00169
– 0.0693 g/L (Lyman et al.)
2. estimated by calculation (based on fragments): 0.0946 -0.247 g/L
(EPIsuite v4.10, WATERNT v 1.01 est)
3. estimated by calculation (based on calculated log Pow): 0.0437 –
0.157 g/L (EPIsuite v4.10, WSKOW v1.41)
4. estimated by calculation (based on fragments, weight-averaged):
0.1743 g/L (EPIsuite v4.10, WATERNT v 1.01 est)
Key value for chemical safety assessment
- Water solubility:
- 400 mg/L
- at the temperature of:
- 25 °C
Additional information
The key value for chemical safety assessment is obtained from the recent study according to OECD 105 (flask method). Here an enrichment of the more polar components of the test item in the aqueous phase was observed.
In addition, the following types of calculations were applied:
1. a combination of calculations according to Lyman et al. (1990) and EPIsuite v4.10 (structures considered in calculations not further specified)
2. based on EPIsuite v 4.10, WATERNT v 1.01 est, water solubility values for (possible) individual constituents of the substance; a weighting based on normalized composition was applied to derive a water solubility value for the whole substance.
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