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EC number: 211-340-6 | CAS number: 638-49-3
- 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
Biodegradation in water: screening tests
Administrative data
Link to relevant study record(s)
- Endpoint:
- biodegradation in water: screening tests
- Type of information:
- (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:
- equivalent or similar 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: Pentyl formate
- Molecular formula: C6H12O2
- Molecular weight: 276.337 g/mol
- Smiles notation: C(COC=O)CCC
- InChl: 1S/C6H12O2/c1-2-3-4-5-8-6-7/h6H,2-5H2,1H3
- 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:
- 88.4
- Sampling time:
- 28 d
- Remarks on result:
- other: Other details not known
- Details on results:
- Test substance undergoes 88.4% degradation by BOD in 28 days.
- Validity criteria fulfilled:
- not specified
- Interpretation of results:
- readily biodegradable
- Conclusions:
- The test chemical Pentyl formate was estimated to be readily biodegradable in water.
- Executive summary:
Biodegradability of Pentyl formate (CAS no. 638 -49 -3) is predicted using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor. Test substance undergoes 88.4% degradation by BOD in 28 days.Thus, based on percentage degradation, the test chemical Pentyl formate was estimated to be readily biodegradable in water.
Reference
The
prediction was based on dataset comprised from the following
descriptors: BOD
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
((((((("a"
or "b" or "c" or "d" or "e" )
and ("f"
and (
not "g")
)
)
and ("h"
and (
not "i")
)
)
and "j" )
and "k" )
and "l" )
and ("m"
and "n" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Formic acid and formates by OECD
HPV Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Carboxylic acid ester by Organic
Functional groups
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Carboxylic acid ester by Organic
Functional groups (nested)
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Ester,
aliphatic attach [-C(=O)O] AND Miscellaneous sulfide (=S) or oxide (=O)
AND Olefinic carbon [=CH- or =C<] by Organic functional groups (US EPA)
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Carboxylic acid derivative AND
Carboxylic acid ester by Organic functional groups, Norbert Haider
(checkmol)
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael-type
addition on alpha, beta-unsaturated carbonyl compounds OR AN2 >>
Michael-type addition on alpha, beta-unsaturated carbonyl compounds >>
Four- and Five-Membered Lactones OR AN2 >> Schiff base formation OR AN2
>> Schiff base formation >> Polarized Haloalkene Derivatives OR AN2 >>
Shiff base formation after aldehyde release OR AN2 >> Shiff base
formation after aldehyde release >> Specific Acetate Esters OR AN2 >>
Shiff base formation for aldehydes OR AN2 >> Shiff base formation for
aldehydes >> Haloalkane Derivatives with Labile Halogen OR AN2 >>
Thioacylation via nucleophilic addition after cysteine-mediated
thioketene formation OR AN2 >> Thioacylation via nucleophilic addition
after cysteine-mediated thioketene formation >> Haloalkenes with
Electron-Withdrawing Groups OR AN2 >> Thioacylation via nucleophilic
addition after cysteine-mediated thioketene formation >> Polarized
Haloalkene Derivatives OR Non-covalent interaction OR Non-covalent
interaction >> DNA intercalation OR Non-covalent interaction >> DNA
intercalation >> DNA Intercalators with Carboxamide Side Chain OR
Radical OR Radical >> Generation of reactive oxygen species OR Radical
>> Generation of reactive oxygen species >> Thiols OR Radical >> Radical
mechanism by ROS formation (indirect) or direct radical attack on DNA OR
Radical >> Radical mechanism by ROS formation (indirect) or direct
radical attack on DNA >> Organic Peroxy Compounds OR Radical >> Radical
mechanism via ROS formation (indirect) OR Radical >> Radical mechanism
via ROS formation (indirect) >> Nitro Azoarenes OR SN1 OR SN1 >>
Nucleophilic attack after carbenium ion formation OR SN1 >> Nucleophilic
attack after carbenium ion formation >> Specific Acetate Esters OR SN1
>> Nucleophilic attack after reduction and nitrenium ion formation OR
SN1 >> Nucleophilic attack after reduction and nitrenium ion formation
>> Nitro Azoarenes OR SN2 OR SN2 >> Acylation OR SN2 >> Acylation >>
Specific Acetate Esters OR SN2 >> Acylation involving a leaving group
OR SN2 >> Acylation involving a leaving group >> Haloalkane
Derivatives with Labile Halogen OR SN2 >> Alkylation, direct acting
epoxides and related OR SN2 >> Alkylation, direct acting epoxides and
related >> Epoxides and Aziridines OR SN2 >> Alkylation, direct acting
epoxides and related after P450-mediated metabolic activation OR SN2 >>
Alkylation, direct acting epoxides and related after P450-mediated
metabolic activation >> Haloalkenes with Electron-Withdrawing Groups OR
SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom OR SN2
>> Alkylation, nucleophilic substitution at sp3-carbon atom >>
Haloalkane Derivatives with Labile Halogen OR SN2 >> Alkylation, ring
opening SN2 reaction OR SN2 >> Alkylation, ring opening SN2 reaction >>
Four- and Five-Membered Lactones OR SN2 >> DNA alkylation OR SN2 >> DNA
alkylation >> Alkylphosphates, Alkylthiophosphates and Alkylphosphonates
OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >>
Nucleophilic substitution at sp3 Carbon atom >> Specific Acetate Esters
OR SN2 >> SN2 at sp3 and activated sp2 carbon atom OR SN2 >> SN2 at sp3
and activated sp2 carbon atom >> Polarized Haloalkene Derivatives by DNA
binding by OASIS v.1.3
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Non binder, non cyclic structure
by Estrogen Receptor Binding
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Non binder, impaired OH or NH2
group OR Non binder, MW>500 OR Non binder, without OH or NH2 group OR
Strong binder, OH group by Estrogen Receptor Binding
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Esters by Acute aquatic toxicity
MOA by OASIS ONLY
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "l"
Similarity
boundary:Target:
CCCCCOC=O
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "m"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is >= 100
Da
Domain
logical expression index: "n"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is <= 200
Da
Description of key information
Biodegradability of Pentyl formate (CAS no. 638 -49 -3) is predicted using OECD QSAR toolbox version 3.3 (2017) with logKow as the primary descriptor. Test substance undergoes 88.4% degradation by BOD in 28 days.Thus, based on percentage degradation, the test chemical Pentyl formate was estimated to be readily biodegradable in water.
Key value for chemical safety assessment
- Biodegradation in water:
- readily biodegradable
Additional information
Various predicted data for the target compound Pentyl formate(CAS No. 638-49-3) and various supporting weight of evidence studies for its read across substance were reviewed for the biodegradation end point which are summarized as below:
In a prediction done by SSS (2017) using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor, percentage biodegradability of test chemical,Pentyl formate(CAS No. 638-49-3)was estimated. Test substance undergoes 88.4% degradation by BOD in 28 days.Thus, based on percentage degradation, the test chemical Pentyl formate was estimated to be readily biodegradable in water.
In another prediction using the Estimation Programs Interface Suite (EPI suite, 2017), the biodegradation potential of the test compoundPentyl formate(CAS No. 638-49-3)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 Pentyl formate is expected to be readily biodegradable.
In a supporting weight of evidence study from peer reviewed journal (Kenneth S. Price et. al, 1974) for the read across chemical 1,3-dimethyl butyl acetate (CAS no. 108-84-9), biodegradation study was conducted for 20 days for evaluating the percentage biodegradability of read across substance1,3-dimethyl butyl acetate. Initial test substance conc. used in the study was 3, 7 and 10 mg/l, respectively. Domestic sewage, non-adapted 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. However, an oxygen meter that permitted correction for high salinity water was used for DO determinations where instrumental analysis was performed. 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 1,3-dimethyl butyl acetate was determined to be 11, 22, 52 and 67% degradation in 5, 10, 15 and 20 days, respectively. Thus, based on percentage degradation,1,3-dimethyl butyl acetate was considered to be readily biodegradable in nature.
Another biodegradation study was conducted for 14 days for evaluating the percentage biodegradability of read across substance sec-butyl acetate (CAS no. 105 -46 -4) (J-CHECK, 2017). 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 test substance formed acetic acid and sec-butanol in the test solution. The percentage degradation of substance sec-butyl acetate was determined to be 86, 94 and 100% by BOD, TOC removal and GC parameter in 14 days. Thus, based on percentage degradation, sec-butyl acetate is considered to be readily biodegradable in nature.
For another read across chemical 2-ethylhexyl acetate (CAS no. 103-09-3) from secondary source (OECD SIDS, 2010), biodegradation experiment was conducted for 28 days for evaluating the percentage biodegradability of read across substance 2 -ethylhexyl acetate. The study was performed according to OECD Guideline 301 B (Ready Biodegradability: CO2 Evolution Test) under aerobic conditions. Municipal wastewater activated sludge was used as a test inoculum for the study. The percentage degradation of substance 2 -ethylhexyl acetate was determined to be 16, 49, 66 and 70% by CO2 evolution parameter in 3, 7, 12 and 28 days, respectively. Thus, based on percentage degradation, 2 -ethylhexyl acetate is considered to be readily biodegradable in nature.
On the basis of above results for target chemical Pentyl formate (from OECD QSAR toolbox version 3.3 and EPI suite, 2017) and for its read across substance (from peer reviewed journal, authoritative database J-CHECK and secondary source OECD SIDS), it can be concluded that the test substance Pentyl formatecan 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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