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EC number: 252-961-2 | CAS number: 36306-87-3
- 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
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- EU Method C.19 (Estimation of the Adsorption Coefficient (KOC) on Soil and Sewage Sludge Using High Performance Liquid Chromatography (HPLC))
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 121 (Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using High Performance Liquid Chromatography (HPLC))
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC estimation method
- Media:
- soil/sewage sludge
- Specific details on test material used for the study:
- Identification:Kephalis
Chemical Name (IUPAC): 4-(1-ethoxyvinyl)-3,3,5,5,-tetramethylcyclohexanone (main component)
Molecular formula: C14H24O2
Molecular weight: 224.4 g/mol
CAS Number: 36306-87-3
EC Number: 252-961-2
Description: Clear colourless to slightly yellow liquid (determined at WIL Research Europe B.V.)
Batch: PE00089447
Purity/Composition: 86.1% (sum of two peaks, 78.8% and 7.3%)
Test substance storage: In refrigerator (2-8°C) protected from light
Stable under storage conditions until: 22 November 2014 (expiry date) - Test temperature:
- Column temperature: 35°C ± 1°C
- Details on study design: HPLC method:
- Analytical conditions
Instrument: Acquity UPLC system (Waters, Milford, MA, USA)
Detector: Acquity UPLC PDA detector (Waters)
Column: Acquity UPLC HSS Cyano, 100 mm × 2.1 mm i.d., dp = 1.8 μm (Waters)
Column temperature: 35°C ± 1°C
Mobile phase: 55/45 (v/v) methanol/water
Flow: 0.4 ml/min
Injection volume: 5 μl
UV detection: 210 nm
Preparation of the solutions
All solutions containing the test substance were protected from light.
Solution of the unretained compound
A 5.30 g/l stock solution of formamide (99.2%, [75-12-7], Alfa Aesar, Karlsruhe, Germany) in methanol was used. The stock solution was diluted to obtain an end solution of 54/46 (v/v) methanol/water.
The formamide blank solution was 55/45 (v/v) methanol/water.
Reference substance solutions
Stock solutions of the reference substances at concentrations of approximately 1 g/l in methanol were used. The stock solutions were diluted to obtain an end solution of 55/45 (v/v) methanol/water.
The blank solution for the mixture of reference substances was 55/45 (v/v) methanol/water.
Reference substance
Acetanilide
Monuron
2,5-Dichloroaniline
Naphthalene
Benzoic acid phenylester
Fenthion
Phenanthrene
4,4’-DDT
Test solution
A 1000 mg/l stock solution of the test substance was prepared in methanol. The stock solution was diluted to obtain an end solution of 54/46 (v/v) methanol/water. The final concentration of the test substance solution was 100 mg/l.
The test substance blank solution was 55/45 (v/v) methanol/water.
Injections
The reference substance and test substance solutions were injected in duplicate. Blank solutions were analysed by single injection. - Sample No.:
- #1
- Type:
- log Koc
- Value:
- 2.74
- pH:
- 7
- Temp.:
- 35 °C
- Remarks on result:
- other: Area %: 4.4
- Sample No.:
- #2
- Type:
- log Koc
- Value:
- 2.9
- pH:
- 7
- Temp.:
- 35 °C
- Remarks on result:
- other: Area %: 7.1
- Sample No.:
- #3
- Type:
- log Koc
- Value:
- 3.05
- pH:
- 7
- Temp.:
- 35 °C
- Remarks on result:
- other: Area %: 0.6
- Sample No.:
- #4
- Type:
- log Koc
- Value:
- 3.22
- pH:
- 7
- Temp.:
- 35 °C
- Remarks on result:
- other: Area %: 1.3
- Key result
- Sample No.:
- #5
- Type:
- log Koc
- Value:
- 3.53
- pH:
- 7
- Temp.:
- 35 °C
- Remarks on result:
- other: Area %: 83.0
- Sample No.:
- #6
- Type:
- log Koc
- Value:
- 3.87
- pH:
- 7
- Temp.:
- 35 °C
- Remarks on result:
- other: Area %: 2.2
- Sample No.:
- #7
- Type:
- log Koc
- Value:
- 3.94
- pH:
- 7
- Temp.:
- 35 °C
- Remarks on result:
- other: Area %: 1.4
- Details on results (HPLC method):
- The determination was performed at 35 °C (temperature of the column) but the value obtained can be considered to represent the value at an unspecified, probably ambient temperature since no mention is made in the guidelines of the temperature at which the tabulated reference substances log Koc values were determined. Adsorption coefficients of the test and reference substances are assumed to vary with temperature in the same way.
- Validity criteria fulfilled:
- yes
- Conclusions:
- The HPLC method using soil-adsorption-reference data was applied for the determination of the adsorption coefficient (Koc) of Kephalis.
The Koc and log Koc values of the test substance at neutral pH were:
Koc log Koc Area %
Test substance – peak 1 5.4 × 10^2 2.74 4.4
Test substance – peak 2 8.0 × 10^2 2.90 7.1
Test substance – peak 3 1.1 × 10^3 3.05 0.6
Test substance – peak 4 1.7 × 10^3 3.22 1.3
Test substance – peak 5 3.4 × 10^3 3.53 83.0
Test substance – peak 6 7.4 × 10^3 3.87 2.2
Test substance – peak 7 8.7 × 10^3 3.94 1.4
log Koc : 3.53 (main peak)
Reference
Description of key information
The adsorption coefficient (Koc) on soil and on sewage sludge was estimated using the High Performance Liquid Chromatography Method. The determination was performed at 35 °C (temperature of the column) but the value obtained can be considered to represent the value at an unspecified, probably ambient temperature since no mention is made in the guidelines of the temperature at which the tabulated reference substances log Koc values were determined. Adsorption coefficients of the test and reference substances are assumed to vary with temperature in the same way.
Seven peaks were attributable to Kephalis with mean log Koc values ranging from of 2.74 -3.94. From the chromatograms, peak 5 is the major component (83% peak area). This peak has a Log Koc of 3.53, which corresponds to a Koc value of 3388. This has been chosen as the key value for chemical safety assessment.
Key value for chemical safety assessment
- Koc at 20 °C:
- 3 388
Additional information
[LogKoc: 3.53]
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