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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
![](https://echa.europa.eu/o/diss-blank-theme/images/factsheets/A-REACH/factsheet/print_environmental-fate-and-pathways.png)
Biodegradation in water: screening tests
Administrative data
Link to relevant study record(s)
- Endpoint:
- biodegradation in water: screening tests
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- The supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I))
- Principles of method if other than guideline:
- The data is predicted using the OECD QSAR toolbox version 3.3 with logKow as the primary descriptor.
- 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 - Oxygen conditions:
- aerobic
- Inoculum or test system:
- other: Microorganisms
- Duration of test (contact time):
- 28 d
- Based on:
- not specified
- Parameter followed for biodegradation estimation:
- other: BOD
- Key result
- Parameter:
- other: BOD
- Value:
- 89.557
- Sampling time:
- 28 d
- Remarks on result:
- other: Other details not known
- Details on results:
- Test substance undergoes 89.6% degradation by BOD in 28 days.
- Validity criteria fulfilled:
- not specified
- Interpretation of results:
- readily biodegradable
- Conclusions:
- The test chemical 2-Propen-1-yl butanoate was estimated to be readily biodegradable in water.
- Executive summary:
Biodegradability of 2-Propen-1-yl butanoate (CAS no. 2051 -78 -7) is predicted using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor. Test substance undergoes 89.6% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 2-Propen-1-yl butanoate was estimated to be not readily biodegradable in water.
Reference
The
prediction was based on dataset comprised from the following
descriptors: BOD
Estimation method: Takes average value from the 7 nearest neighbours
Domain logical expression:Result: In Domain
((((((((((((((("a"
or "b" or "c" or "d" )
and "e" )
and "f" )
and "g" )
and "h" )
and "i" )
and "j" )
and "k" )
and ("l"
and (
not "m")
)
)
and "n" )
and ("o"
and (
not "p")
)
)
and ("q"
and (
not "r")
)
)
and "s" )
and "t" )
and ("u"
and "v" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Esters (Acute toxicity) by
US-EPA New Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as SN2 AND SN2 >> SN2 Reaction at a
sp3 carbon atom AND SN2 >> SN2 Reaction at a sp3 carbon atom >>
Activated alkyl esters and thioesters by Protein binding by OASIS v1.3
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as SN2 AND SN2 >> SN2 reaction at
sp3 carbon atom AND SN2 >> SN2 reaction at sp3 carbon atom >> Allyl
acetates and related chemicals by Protein binding by OECD
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Esters AND Vinyl/Allyl Esters by
Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as days - weeks by Biodeg primary
(Biowin 4) ONLY
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Biodegrades Fast by Biodeg
probability (Biowin 1) ONLY
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Biodegrades Fast by Biodeg
probability (Biowin 2) ONLY
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Biodegrades Fast by Biodeg
probability (Biowin 5) ONLY
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Biodegrades Fast by Biodeg
probability (Biowin 6) ONLY
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Biodegrades Fast by Biodeg
probability (Biowin 7) ONLY
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as days - weeks by Biodeg ultimate
(Biowin 3) ONLY
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Not possible to classify
according to these rules (GSH) by Protein binding potency
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Highly reactive (GSH) OR Highly
reactive (GSH) >> Acrylates (MA) OR Moderately reactive (GSH) OR
Moderately reactive (GSH) >> Substituted 1-Alken-3-ones (MA) OR Slightly
reactive (GSH) OR Slightly reactive (GSH) >> Methacrylates (MA) by
Protein binding potency
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Class 3 (unspecific reactivity)
by Acute aquatic toxicity classification by Verhaar (Modified) ONLY
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Esters AND Vinyl/Allyl Esters by
Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Acid moiety by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Group 14 - Carbon C AND Group 16
- Oxygen O by Chemical elements
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Group 15 - Nitrogen N by
Chemical elements
Domain
logical expression index: "s"
Similarity
boundary:Target:
CCCC(=O)OCC=C
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "t"
Similarity
boundary:Target:
CCCC(=O)OCC=C
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "u"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is >= 86 Da
Domain
logical expression index: "v"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is <= 150
Da
Description of key information
Biodegradability of 2-Propen-1-yl butanoate (CAS no. 2051 -78 -7) is predicted using OECD QSAR toolbox version 3.3 (2017) with logKow as the primary descriptor. Test substance undergoes 89.6% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 2-Propen-1-yl butanoate was estimated to be not readily biodegradable in water.
Key value for chemical safety assessment
- Biodegradation in water:
- readily biodegradable
Additional information
Various predicted data for the target compound 2-Propen-1-yl butanoate (CAS No. 2051-78-7) and supporting weight of evidence studies for its read across substance were reviewed for the biodegradation end point which are summarized as below:
In a predicted data done by SSS (2017) using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor, percentage biodegradability of test chemical2-Propen-1-yl butanoate(CAS No. 2051-78-7) was estimated.Test substance undergoes 89.6% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 2-Propen-1-yl butanoate was estimated to be not readily biodegradable in water.
In another prediction using the Estimation Programs Interface Suite (EPI suite, 2017), the biodegradation potential of the test compound 2-Propen-1-yl butanoate (CAS No. 2051-78-7) in the presence of mixed populations of environmental microorganisms was estimated.The biodegradability of the substance was calculated using seven different models such as Linear Model, Non-Linear Model, Ultimate Biodegradation Timeframe, Primary Biodegradation Timeframe, MITI Linear Model, MITI Non-Linear Model and Anaerobic Model (called as Biowin 1-7, respectively) of the BIOWIN v4.10 software. The results indicate that chemical 2-Propen-1-yl butanoate is expected to be readily biodegradable.
In a supporting weight of evidence study from peer reviewed journal (A.M. Api, et. al; 2017), biodegradation experiment was conducted for 28 days for evaluating the percentage biodegradability of read across substance 3-Methylbutyl propanoate (CAS no. 105-68-0). The study was performed according to OECD Guideline 301 F (Ready Biodegradability: Manometric Respirometry Test).The percentage degradation of read across substance 3-Methylbutyl propanoate was determined to be 74% by O2 consumption parameter in 28 days. Thus, based on percentage degradation, 3-Methylbutyl propanoate is considered to be readily biodegradable in nature.
Another biodegradation study was conducted for 20 days for evaluating the percentage biodegradability of read across substance 2-methyl propyl acetate (CAS no. 110-19-0) (Kenneth S. Price, et. al; 1974). Initial test substance conc. used in the study was 3, 7 and 10 mg/l, respectively. Domestic wastewater was used as a test inoculum. The BOD bottles were half filled with aerated dilution water containing the specified minerals and buffer. Small aliquots of the test chemicals were added to these bottles from 0.1% stock solutions yielding conc. of 3, 7 and 10 mg/l. At least two of these concentrations were tested in duplicate. These concentrations gave a potential oxygen demand of 3 to 30 mg/l over the 20 days duration of test. Dissolved oxygen was monitored periodically in the individual bottles through the use of a commercial DO meter filled with an agitated probe. The bottles were opened for sampling and DO measurements about five times during the course of the 20 day test. The percentage degradation of substance 2-methyl propyl acetate was determined to be 60, 74, 79 and 81% in 5, 10, 15 and 20 days, respectively. Thus, based on percentage degradation, 2-methyl propyl acetate is considered to be readily biodegradable in nature.
For theread across substance 2-methyl-2-propenoic acid 2-propenyl ester (CAS no. 96-05-9) from authoritative database (J-CHECK and HSDB, 2017), biodegradation experiment was conducted for 14 days for evaluating the percentage biodegradability of read across substance 2-methyl-2-propenoic acid 2-propenyl ester. The study was performed according to OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I)) under aerobic conditions. Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l, respectively. The percentage degradation of substance 2-methyl-2-propenoic acid 2-propenyl ester was determined to be 62, 95 and 100% by BOD, TOC removal and HPLC parameter in 14 days. Thus, based on percentage degradation, 2-methyl-2-propenoic acid 2-propenyl ester is considered to be readily biodegradable in nature.
In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical 2-Propenoic acid, 2-methyl-, ethyl ester (CAS no. 97-63-2), biodegradation experiment was conducted for 28 days for evaluating the percentage biodegradability of read across substance 2-Propenoic acid, 2-methyl-, ethyl ester. The study was performed according to OECD Guideline 301 D (Ready Biodegradability: Closed Bottle Test) under aerobic conditions. The percentage degradation of substance 2 -Propenoic acid, 2 -methyl-, ethyl ester was determined to be 79% by O2 consumption parameter in 28 days. Thus, based on percentage degradation, 2 -Propenoic acid, 2 -methyl-, ethyl ester is considered to be readily biodegradable in nature.
On the basis of above results for target chemical 2-Propen-1-yl butanoate (from OECD QSAR toolbox version 3.3 and EPI suite, 2017) and for its read across substance (from authoritative database J-CHECK, HSDB and peer reviewed journals), it can be concluded that the test substance 2 -Propen-1 -yl butanoate can be expected to be readily biodegradable in nature.
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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