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EC number: 205-413-1 | CAS number: 140-39-6
- 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
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:
- Data is from EPI Suite
- Qualifier:
- no guideline available
- Principles of method if other than guideline:
- KOCWIN Program (v2.00)
- GLP compliance:
- no
- Specific details on test material used for the study:
- CAS number: 140-39-6
EC number: 205-413-1
- Name of test material (as cited in study report): p-Cresyl acetate
- Molecular formula (if other than submission substance): C9H10O2
- Molecular weight (if other than submission substance): 150.176 g/mol
- Smiles notation (if other than submission substance): c1(ccc(C)cc1)OC(C)=O
- InChI: 1S/C9H10O2/c1-7-3-5-9(6-4-7)11-8(2)10/h3-6H,1-2H3
- Substance type: Organic
- Physical state: Liquid - 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:
- 11.46 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- other: No data
- 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 predicted to be 11.46 L/kg wet-wt at 25 deg.C.
- Executive summary:
Based on the predicted data by BCFBAF Program (v3.01) model the Bioaccumulation factor (BCF) was predicted to be 11.46 L/kg wet-wt at 25 deg.C. Based on the BCF concentration it is concluded that the test chemical p-tolyl acetate is non bioaccumulative in nature as it does not exceed the BCF criteria of 2000.
Reference
BCFBAF Program (v3.01) Results:
==============================
SMILES : O=C(Oc(ccc(c1)C)c1)C
CHEM : Acetic acid, 4-methylphenyl ester
MOL FOR: C9 H10 O2
MOL WT : 150.18
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 1.06 (BCF = 11.5 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.087 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 0.96 (BAF = 9.21 L/kg wet-wt)
Log Kow (experimental): 2.11
Log Kow used by BCF estimates: 2.11
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 = 1.059 (BCF = 11.46 L/kg wet-wt)
Description of key information
Based on the predicted data by BCFBAF Program (v3.01) model the Bioaccumulation factor (BCF) was predicted to be 11.46 L/kg wet-wt at 25 deg.C. Based on the BCF concentration it is concluded that the test chemical p-tolyl acetate is non bioaccumulative in nature as it does not exceed the BCF criteria of 2000.
Key value for chemical safety assessment
- BCF (aquatic species):
- 11.46 L/kg ww
Additional information
By applying weight of evidence approach to Bioaccumulation potential for the target chemical p-tolyl acetate (Cas no. 140-39-6) and its read across chemical which is 60-70 % structurally similar to target were reviewed to summarize as follows:
First study from prediction model EPI suite 2017 using BCFBAF Program (v3.01) model the Bioaccumulation factor (BCF) was predicted to be 11.46 L/kg wet-wt at 25 deg.C.
Similarly another prediction model PBT profiler; 2017 indicated that the Bioaccumulation factor (BCF) was predicted to be 11 L/kg wet-wt at 25 deg.C for target p-tolyl acetate.
One another predicted database i.e Scifinder; 2017 for target substance indicate the Bioconcentration factor (BCF) was predicted to be 22.4 at pH 1-10 and temperature 25 deg.C.
Information from Chemspider - ACD/PhysChem Suite prediction model, for the Bioconcentration factor (BCF) for target chemical p-tolyl acetate was predicted to be 25.47 at pH 5.5 and 7.4 and temperature 25 deg.C.
Whereas data from HSDB database; 2017 for read across chemical Phenyl acetate (Cas no. 122-79-2) indicate an estimated BCF of 8 was calculated for phenyl acetate, using a log Kow value of 1.49 and a regression-derived equation. This BCF suggests the potential for bioconcentration in aquatic organisms is low.
Thus based on the above all studies it is concluded that the test substance chemical p-tolyl acetate (Cas no. 140-39-6) is non Bioaccumulative in aquatic environment.
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