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Diss Factsheets
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EC number: 272-221-2 | CAS number: 68784-12-3
- 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
![](https://poisoncentres.echa.europa.eu/o/diss-blank-theme/images/factsheets/A-REACH/factsheet/print_physical-and-chemical-properties.png)
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: (Q)SAR with the source substance ASA T16 H. As the substance is a the representative theoretical structure of the hydrolyzed target substance, this study is considered valid for read-across.
- Justification for type of information:
- QSAR prediction see attached QMRF and description under other information
- Guideline:
- other: REACH guidance on QSARs and grouping of chemicals, Chapter R.6 (ECHA, 2008)
- Principles of method if other than guideline:
- Calculation based on KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Type of method:
- other: QSAR, KOWWIN
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 6.74
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR, no pH available.
- Conclusions:
- The logP is calculated to be 6.74.
Reference
KOWWIN Program (v1.68) Results:
===============================
Log Kow(version 1.69 estimate): 6.74
SMILES : O=C(O)C(C(C=CCCCCCCC)CCCCCC)CC(=O)O
CHEM :
MOL FOR: C20 H36 O4
MOL WT : 340.51
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 2 | -CH3 [aliphatic carbon] | 0.5473 | 1.0946
Frag | 12 | -CH2- [aliphatic carbon] | 0.4911 | 5.8932
Frag | 2 | -CH [aliphatic carbon] | 0.3614 | 0.7228
Frag | 2 | =CH- or =C< [olefinc carbon] | 0.3836 | 0.7672
Frag | 2 | -COOH [acid, aliphatic attach] |-0.6895 | -1.3790
Factor| 1 | Multi-aliphatic carboxylic acids |-0.5865 | -0.5865
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 6.7413
pH and temperature are not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".
Description of key information
LogPow (hydrolysis product) : 6.74 (QSAR)
LogPow (constituents and representative structure): 8.31 – 10.42 (QSAR)
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 6.74
- at the temperature of:
- 25 °C
Additional information
The substance is not stable in water. Therefore logPow values were derived from the calculated values of the containing compounds and the representative theoretical structure ASA T16, which were found to be in the range of 8.31 to 10.42 at 25°C, respectively. However, the calculated value of 6.74 for the representative structure of an hydrolyzed theoretical structure is used for risk assessment.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
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