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EC number: 218-129-8 | CAS number: 2051-78-7
- 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
Hydrolysis
Administrative data
Link to relevant study record(s)
- Endpoint:
- hydrolysis
- 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 computational model developed by USEPA
- Qualifier:
- according to guideline
- Guideline:
- other: Modeling database
- Principles of method if other than guideline:
- Data is from HYDROWIN v2.00 of EPI suite
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material (IUPAC name): 2-Propen-1-yl butanoate
- Common name: Allyl butyrate
- Molecular formula: C7H12O2
- Molecular weight: 128.17 g/mol
- Smiles notation: C(OCC=C)(CCC)=O
- InChl: 1S/C7H12O2/c1-3-5-7(8)9-6-4-2/h4H,2-3,5-6H2,1H3
- Substance type: Organic
- Physical state: Liquid - Radiolabelling:
- not specified
- Analytical monitoring:
- not specified
- Estimation method (if used):
- HYDROWIN v2.00
- Transformation products:
- not specified
- Key result
- pH:
- 7
- Temp.:
- 25 °C
- DT50:
- 1.222 yr
- Type:
- other: estimated data
- Remarks on result:
- other: Hydrolysis rate constant is 0.1798 L/mol-sec.
- Key result
- pH:
- 8
- Temp.:
- 25 °C
- DT50:
- 44.625 d
- Type:
- other: estimated data
- Remarks on result:
- other: Hydrolysis rate constant is 0.1798 L/mol-sec.
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The estimated half-life of 2-Propen-1-yl butanoate was estimated to be 1.222 yrs at pH 7.0 and 44.625 days at pH 8.0 (at 25 deg C), indicating that it is not hydrolysable.
- Executive summary:
HYDROWIN v2.00 program of Estimation Programs Interface (EPI Suite, 2017) prediction model was used to predict the hydrolysis half-life of test compound 2-Propen-1-yl butanoate (CAS No. 2051 -78 -7). The estimated half-life of 2-Propen-1-yl butanoate was estimated to be 1.222 yrs at pH 7.0 and 44.625 days at pH 8.0 (at 25 deg C), indicating that it is not hydrolysable.
Reference
HYDROWIN Program (v2.00) Results:
================================
SMILES : O=C(OCC=C)CCC
CHEM : BUTANOIC ACID, 2-PROPENYL ESTER
MOL FOR: C7 H12 O2
MOL WT : 128.17
--------------------------- HYDROWIN v2.00 Results ---------------------------
ESTER: R1-C(=O)-O-R2 R1: n-Propyl-
R2: -CH2-CH=CH2
Kb hydrolysis at atom # 2: 1.798E-001 L/mol-sec
Total Kb for pH > 8 at 25 deg C : 1.798E-001 L/mol-sec
Kb Half-Life at pH 8: 44.625 days
Kb Half-Life at pH 7: 1.222 years
Description of key information
HYDROWIN v2.00 program of Estimation Programs Interface (EPI Suite, 2017) prediction model was used to predict the hydrolysis half-life of test compound 2-Propen-1-yl butanoate (CAS No. 2051 -78 -7). The estimated half-life of 2-Propen-1-yl butanoate was estimated to be 1.222 yrs at pH 7.0 and 44.625 days at pH 8.0 (at 25 deg C), indicating that it is not hydrolysable.
Key value for chemical safety assessment
- Half-life for hydrolysis:
- 1.222 yr
- at the temperature of:
- 25 °C
Additional information
Predicted data for the target chemical 2-Propen-1-yl butanoate(CAS No. 2051-78-7) and various supporting weight of evidence studies from authoritative database for its read across substance were reviewed for the hydrolysis end point which are summarized as below:
In aprediction using the HYDROWIN v2.00 program of Estimation Programs Interface (EPI Suite, 2017) prediction model was used to predict the hydrolysis half-life of test compound 2-Propen-1-yl butanoate (CAS No. 2051 -78 -7). The estimated half-life of 2-Propen-1-yl butanoate was estimated to be 1.222 yrs at pH 7.0 and 44.625 days at pH 8.0 (at 25 deg C), indicating that it is not hydrolysable.
In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical Ethyl butyrate (CAS no. 105-54-4), the base catalyzed second order hydrolysis rate constant was determined using a structure estimation method of the read across chemical Ethyl butyrate. The second order hydrolysis rate constant was determined to be 6.3L/mol-sec with a corresponding half-lives of 3.5 yrs and 130 days at pH 7 and 8, respectively.
For another read across chemical Ethyl propanoate (CAS no. 105-37-3), the half-life and base catalyzed second order hydrolysis rate constant was determined of the read across chemical Ethyl propanoate. The second order hydrolysis rate constant of Ethyl propanoate was determined to be 0.089L/mol-sec with a corresponding half-lives of 2.5 yrs and 90 days at pH 7 and 8, respectively.
On the basis of the above results for target chemical 2-Propen-1-yl butanoate(fromEPI Suite, 2017) and for its read across substance (fromauthoritative databaseHSDB, 2017), it can be concluded that the test chemical2-Propen-1-yl butanoateis not hydrolysable.
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