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EC number: 204-555-1 | CAS number: 122-57-6
- 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:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
EPI Suite (v4.1)
2. MODEL (incl. version number)
WSKOWWIN (v1.42)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(=O)C=Cc1ccccc1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
please refer to attached QMRF
5. APPLICABILITY DOMAIN
please refer to attached QPRF
- Guideline:
- other: ECHA Guidance R.6
- Principles of method if other than guideline:
- The water solubility was calculated with the help of the computer program WSKOW v1.42 (by US-EPA).
- Software tool(s) used including version: EPIWIN v4.1
- Model(s) used: WSKOWWIN v1.42
- Model description: see field 'Justification for non-standard information', 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' - GLP compliance:
- no
- Remarks:
- Not applicable.
- Type of method:
- other: QSAR prediction
- Specific details on test material used for the study:
- CC(=O)C=Cc1ccccc1
- Water solubility:
- 1 890 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: predicted, based on an experimental logPow of 2.07 and a melting point of 39.7°C
- Details on results:
- No further details available.
- Conclusions:
- Interpretation of results: soluble (1000-10000 mg/L)
The study report describes a scientifically accepted calculation method for determination of the water solubility using the US-EPA software WSKOW v1.42. No GLP criteria are applicable for the usage of this tool and the QSAR estimation is easily repeatable. - Executive summary:
The water solubility of the test substance was determined by the computer program WSKOW v1.42 (EPIWIN software) by US-EPA. This program estimates the octanol-water partition coefficient as first step and calculates, based on this value, the water solubility of the desired compound. If relevant, the software utilizes different correction factors in its estimation.The calculation for the water solubility of the substance at 25 °C gives a result of 1890 mg/L. Hence the substance can be considered as soluble in water. No applicable correction factors were presented. The experimental melting point of 39.7°C was user-entered for this prediction.
- Endpoint:
- water solubility
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Peer-reviewed database
- Principles of method if other than guideline:
- experimental result
- GLP compliance:
- not specified
- Type of method:
- other: no information available
- Water solubility:
- 1.3 g/L
- Temp.:
- 20 °C
- Remarks on result:
- other: no more details about conditions stated
- Conclusions:
- Interpretation of results: soluble (1000-10000 mg/L)
Water solubility = 1.3 g/L - Executive summary:
Water solubility of the substance was reported in a peer-reviewed database with a value of 1.3 g/L.
Referenceopen allclose all
Water Sol: 1890 mg/L
SMILES : CC(=O)C=Cc1ccccc1
CHEM :
MOL FOR: C10 H10 O1
MOL WT : 146.19
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 2.04
Log Kow (experimental): 2.07
Cas No: 000122-57-6
Name : METHYL STYRYL KETONE
Refer : HANSCH,C ET AL. (1995)
Log Kow used by Water solubility estimates: 2.07
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.693-0.96 log Kow-0.0092(Tm-25)-0.00314 MW + Correction
Melting Pt (Tm) = 39.70 deg C (Use Tm = 25 for all liquids)
Correction(s): Value
-------------------- -----
No Applicable Correction Factors
Log Water Solubility (in moles/L) : -1.888
Water Solubility at 25 deg C (mg/L): 1890
Description of key information
EPIWIN prediction: 1890 mg/L at 25°C, soluble (WSKOW v1.42)
Peer-reviewed database: 1.3 g/L, soluble (GESTIS)
Key value for chemical safety assessment
- Water solubility:
- 1 890 mg/L
- at the temperature of:
- 25 °C
Additional information
The key value was determined on a QSAR-based approach with the EPIWIN software WSKOW v1.42 by US-EPA and is supported by a peer-reviewed database (GESTIS).
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.
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