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Diss Factsheets
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EC number: 203-106-7 | CAS number: 103-38-8
- 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
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- Estimated data generated using the EPI Suite model developed by the USEPA
- Qualifier:
- according to guideline
- Guideline:
- other: Modelling database
- Principles of method if other than guideline:
- KOCWIN Program (v2.00)
- GLP compliance:
- no
- Radiolabelling:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- other: Fish
- Route of exposure:
- aqueous
- Test type:
- not specified
- Water / sediment media type:
- natural water: freshwater
- Test temperature:
- 25 deg.C
- Reference substance (positive control):
- not specified
- Key result
- Temp.:
- 25 °C
- Type:
- BCF
- Value:
- 65.76 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- other: estimation
- Remarks on result:
- other: other details not available
- Validity criteria fulfilled:
- not specified
- Conclusions:
- Based on the predicted data by BCFBAF Program (v3.01) model of EPI suite the Bioaccumulation factor (BCF) was estimated to be 65.76 L/kg wet-wt at 25 deg.C.
- Executive summary:
Based on the predicted data by BCFBAF Program (v3.01) model of EPI suite the Bioaccumulation factor (BCF) was estimated to be 65.76 L/kg wet-wt at 25 deg.C. Based on the BCF concentration it is concluded that the test chemical is non bioaccumulative in nature as it does not exceed the BCF criteria of 2000.
Reference
BCFBAF Program (v3.01) Results:
==============================
SMILES : O=C(OCc(cccc1)c1)CC(C)C
CHEM : Butanoic acid, 3-methyl-, phenylmethyl ester
MOL FOR: C12 H16 O2
MOL WT : 192.26
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 1.82 (BCF = 65.8 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.0315 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 1.11 (BAF = 12.9 L/kg wet-wt)
Log Kow (experimental): 3.26
Log Kow used by BCF estimates: 3.26
Equation Used to Make BCF estimate:
Log BCF = 0.6598 log Kow - 0.333 + Correction
Correction(s): Value
No Applicable Correction Factors
Estimated Log BCF = 1.818 (BCF = 65.76 L/kg wet-wt)
Description of key information
Based on the predicted data by BCFBAF Program (v3.01) model of EPI suite the Bioaccumulation factor (BCF) was estimated to be 65.76 L/kg wet-wt at 25 deg.C. Based on the BCF concentration it is concluded that the test chemical is non bioaccumulative in nature as it does not exceed the BCF criteria of 2000.
Key value for chemical safety assessment
- BCF (aquatic species):
- 65.76 L/kg ww
Additional information
Predicted data studies of test chemical and experimental study of its read across chemical have been reviewed for bioaccumulation endpoint and their results are summarized below.
In first study prediction was done by using EPI suite using BCFBAF Program (v3.01) model the Bioaccumulation factor (BCF) was estimated to be 65.76 L/kg wet-wt at 25 deg.C.
Another prediction was done from Scifinder database in this the bioconcentration factor (BCF) for test chemical was estimated to be 215 at pH 1-10 and temperature 25 deg.C. Based on the BCF concentration it is concluded that the test chemical is non bioaccumulative in nature as it does not exceed the BCF criteria of 2000.
Last prediction was done by using Chemspider - ACD/PhysChem Suite by this prediction the Bioconcentration factor (BCF) for test chemical was estimated to be 182.79 at pH 5.5 and .7.4 and temperature 25 deg.C.
To corroborate above predicted data Experimental study was reviewed from authoritative database (HSDB) in this study BCF value of test chemical was determined to be 18 dimensionless, by using a log Kow of 1.96 and a regression-derived equation.
By considering all the results mentioned above it is concluded that BCF value of test chemical is in range of 18- 215 dimensionless. Based on the range BCF value it is concluded that the test chemical is non bioaccumulative in nature as it does not exceed the BCF criteria of 2000.
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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