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EC number: 203-128-7 | CAS number: 103-61-7
- 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, other
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- 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 program developed by the USEPA.
- Qualifier:
- according to guideline
- Guideline:
- other: Modeling database
- Principles of method if other than guideline:
- Prediction done using BCFBAF (v3.01) model
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of the test material: Cinnamyl butyrate
- IUPAC name: (2E)-3-phenylprop-2-en-1-yl butanoate
- Molecular formula: C13H16O2
- Molecular weight: 204.267 g/mol
- Substance type: Organic
- Smiles: c1(\C=C\COC(CCC)=O)ccccc1
- InChI: 1S/C13H16O2/c1-2-7-13(14)15-11-6-10-12-8-4-3-5-9-12/h3-6,8-10H,2,7,11H2,1H3/b10-6+
- 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:
- 156.4 other: L/kg wet-wt
- Basis:
- whole body w.w.
- Calculation basis:
- other: estimated
- Remarks on result:
- other: Non-bioaccumulative
- Validity criteria fulfilled:
- not specified
- Conclusions:
- BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of (2E)-3-phenylprop-2-en-1-yl butanoate (CAS: 103-61-7). The bioconcentration factor (BCF) of (2E)-3-phenylprop-2-en-1-yl butanoate was estimated to be 156.4 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the (2E)-3-phenylprop-2-en-1-yl butanoate is not expected to bioaccumulate in the food chain.
- Executive summary:
BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of (2E)-3-phenylprop-2-en-1-yl butanoate (CAS: 103-61-7). The bioconcentration factor (BCF) of (2E)-3-phenylprop-2-en-1-yl butanoate was estimated to be 156.4 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the (2E)-3-phenylprop-2-en-1-yl butanoate is not expected to bioaccumulate in the food chain.
Reference
Description of key information
BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of (2E)-3-phenylprop-2-en-1-yl butanoate (CAS: 103-61-7). The bioconcentration factor (BCF) of (2E)-3-phenylprop-2-en-1-yl butanoate was estimated to be 156.4 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the (2E)-3-phenylprop-2-en-1-yl butanoate is not expected to bioaccumulate in the food chain.
Key value for chemical safety assessment
- BCF (aquatic species):
- 156.4 L/kg ww
Additional information
Following studies include the predicted data for the target chemical to conclude the extent of (2E)-3-phenylprop-2-en-1-yl butanoate (CAS: 103-61-7) towards bio concentration in environment is summarized as follows:
BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of (2E)-3-phenylprop-2-en-1-yl butanoate (CAS: 103-61-7). The bioconcentration factor (BCF) of (2E)-3-phenylprop-2-en-1-yl butanoate was estimated to be 156.4 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the (2E)-3-phenylprop-2-en-1-yl butanoate is not expected to bioaccumulate in the food chain.
Similarly supported by the predicted data and data is from ACD (Advanced Chemistry Development)/I-Lab Using Bio-concentration Factor (v12.1.0.50374) module Bio-concentration Factor over the entire pH scale of the test substance estimated to be 369 dimensionless. This value indicates that the test substance found to be non-accumulative in aquatic organisms.
Another estimation From CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application) V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical) the bioaccumulation i.e BCF for (2E)-3-phenylprop-2-en-1-yl butanoate (CAS: 103-61-7)was estimated to be 66.4 dimensionless .
Further it is supported by the estimation from the authoritative database The Bioconcentration factor (BCF) for test chemical (2E)-3-phenylprop-2-en-1-yl butanoate (CAS: 103-61-7) was predicted in aquatic organisms by Scifinder database at pH 1-14 and temperature 25 °C .The Bioconcentration factor (BCF) of test substance (2E)-3-phenylprop-2-en-1-yl butanoate (CAS: 103-61-7) at pH 1-14 and temperature 25 °C was estimated to be 356 dimensionless. This BCF value at pH 1-10 and temperature 25 °C suggests that the test chemical (2E)-3-phenylprop-2-en-1-yl butanoate (CAS: 103-61-7) is non bioaccumulative in aquatic organisms.
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