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EC number: 221-975-0 | CAS number: 3302-10-1
- 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:
- Study initiation date: 29 July 2009 Study completion date: 19 November 2009
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- Version / remarks:
- adopted on 27 July 1995
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.6 (Water Solubility)
- Version / remarks:
- Directive 92/69/EEC, Official Journal L 383 A 1992
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- flask method
- Key result
- Water solubility:
- 0.7 g/L
- Temp.:
- 20 °C
- pH:
- 3.8
- Details on results:
- See IUCLID section "Any other information on results incl. tables".
- Conclusions:
- Water Solubility (OECD 105): 0.7 g/L (at 20°C; pH 3.77)
Interpretation of results: moderately soluble (100-1000 mg/L) - Executive summary:
The water solubility of the test item was determined compliant with GLP according to OECD guideline no. 105 [adopted on 27 July 1995] and EU test method A.6 [Directive 92/69/EEC, Official Journal L 383 A 1992] with
the flask method. Test item concentrations were determined by carbon analysis (carbon content of the test item: 67.7%)
Independently from the incubation conditions applied (24, 48, or 72 h at 30°C), solubility at 20°C was always between 0.65 and 0.70 mg/L. The water solubility was therefore determined as the arithmetic mean over all six incubated samples:
Arithmetic mean value [g/L]: 0.67;
Standard deviation [g/L]: 0.02;
Relative standard deviation [%]: 2.67;
Mean pH: 3.77 (3.7 -3.9);
The valid and reliable study produced the following result for the water solubility of the submission substance:
Water solubility (at 20°C): 0.7 g/L (pH 3.77)
Reference
Details on measurements performed and corresponding results:
Sample |
Amount of |
Added volume |
Shaking time |
Analysed carbon |
Concentration |
pH value2) |
1 |
108 |
15 |
24 |
448 |
0.66 |
3.7 |
2 |
115 |
15 |
24 |
445 |
0.66 |
3.8 |
3 |
117 |
15 |
48 |
441 |
0.65 |
3.7 |
4 |
123 |
15 |
48 |
452 |
0.67 |
3.8 |
5 |
116 |
15 |
72 |
473 |
0.70 |
3.7 |
6 |
120 |
15 |
72 |
460 |
0.68 |
3.9 |
1) calculated from the carbon concentration of the sample solutions and the carbon content of the pure test item (67.7 %)
2) The purified water used for the tests had a pH value of 7.06.
Samples 1 to 6, descriptive statistical analysis:
Arithmetic mean value [g/L]: 0.67;
Standard deviation [g/L]: 0.02;
Relative standard deviation [%]: 2.67;
Description of key information
Water solubility (OECD 105): 0.7 g/L at 20°C (pH: 3.8)
Key value for chemical safety assessment
- Water solubility:
- 0.7 g/L
- at the temperature of:
- 20 °C
Additional information
The water solubility of the test item was determined compliant with GLP according to OECD guideline no. 105 [adopted on 27 July 1995] and EU test method A.6 [Directive 92/69/EEC, Official Journal L 383 A 1992] with the flask method. Test item concentrations were determined by carbon analysis (carbon content of the test item: 67.7%)
Independently from the incubation conditions applied (24, 48, or 72 h at 30°C), solubility at 20°C was always between 0.65 and 0.70 mg/L. The water solubility was therefore determined as the arithmetic mean over all six incubated samples:
Arithmetic mean value [g/L]: 0.67;
Standard deviation [g/L]: 0.02;
Relative standard deviation [%]: 2.67;
Mean pH: 3.77 (3.7 -3.9);
The valid and reliable study produced the following result for the water solubility of the submission substance:
Water solubility (at 20°C): 0.7 g/L (pH 3.77)
Based on a pKa of 4.8 determined for the submission substance, according to the Henderson-Hasselbach equation 91.5% of the dissolved fraction are in the non-dissociated state at pH 3.77. Accordingly, water solubility in the neutral pH range around pH 7.0 will be higher.
Supporting handbook data (Ullmann´s Encyclopedia of Industrial Chemicals, 1986) are available which report the water solubility for isomeric C9 acids (isononanoic acid) as 0.3 % (by weight) at 20 °C. This corresponds to 2.99 g/L based on the densitiy for 3,5,5-trimethylhexanoic acid. Data on pH are not available, but the higher water solubility reported here in comparison to the valid key study (factor of ca. 4.3) may well be due to a pH closer to the neutral range.
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