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EC number: 203-381-3 | CAS number: 106-29-6
- 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
Biodegradation in water: screening tests
Administrative data
Link to relevant study record(s)
- Endpoint:
- biodegradation in water: ready biodegradability
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- 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 3.4
- GLP compliance:
- not specified
- Oxygen conditions:
- aerobic
- Inoculum or test system:
- other: Microorganisms
- Duration of test (contact time):
- 28 d
- Parameter followed for biodegradation estimation:
- other: BOD
- Parameter:
- other: BOD
- Value:
- 73.8
- Sampling time:
- 28 d
- Remarks on result:
- other: Other details not known
- Details on results:
- Test substance undergoes 73.8% degradation by BOD in 28 days.
- Validity criteria fulfilled:
- not specified
- Interpretation of results:
- readily biodegradable
- Conclusions:
- The test chemical Geranyl butyrate was estimated to be readily biodegradable in water.
- Executive summary:
Biodegradability of Geranyl butyrate is predicted using QSAR toolbox version 3.4.Test substance undergoes 73.8% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical Geranyl butyrate 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 ( not "k") ) ) and "l" ) and ("m" and ( not "n") ) ) and ("o" and ( not "p") ) ) and ("q" and "r" ) )
Domain logical expression index: "a"
Referential boundary: The target chemical should be classified as Esters (Chronic toxicity) by US-EPA New Chemical Categories
Domain logical expression index: "b"
Referential boundary: The target chemical should be classified as Alkene AND Allyl AND Carboxylic acid ester AND Terpenes by Organic Functional groups
Domain logical expression index: "c"
Referential boundary: The target chemical should be classified as Carboxylic acid ester AND Overlapping groups AND Terpenes 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 Carbonyl, aliphatic attach [-C(=O)-] 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 Carbonic acid derivative AND 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.1.4
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 >> 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 Non-covalent interaction OR Non-covalent interaction >> DNA intercalation OR Non-covalent interaction >> DNA intercalation >> DNA Intercalators with Carboxamide and Aminoalkylamine Side Chain OR Radical OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Nitro Azoarenes OR Radical >> Radical mechanism via ROS formation (indirect) >> Thiols 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 OR SN2 >> Alkylation >> Alkylphosphates, Alkylthiophosphates and Alkylphosphonates 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 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Specific Acetate Esters by DNA binding by OASIS v.1.4
Domain logical expression index: "h"
Referential boundary: The target chemical should be classified as No alert found by DNA binding by OECD
Domain logical expression index: "i"
Referential boundary: The target chemical should be classified as Michael addition OR Michael addition >> P450 Mediated Activation of Heterocyclic Ring Systems OR Michael addition >> P450 Mediated Activation of Heterocyclic Ring Systems >> Furans OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Alkyl phenols OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes OR Michael addition >> Polarised Alkenes-Michael addition OR Michael addition >> Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated esters OR SN1 OR SN1 >> Carbenium Ion Formation OR SN1 >> Carbenium Ion Formation >> Allyl benzenes by DNA binding by OECD
Domain logical expression index: "j"
Referential boundary: The target chemical should be classified as Non binder, non cyclic structure by Estrogen Receptor Binding
Domain logical expression index: "k"
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: "l"
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: "m"
Referential boundary: The target chemical should be classified as Esters AND Vinyl/Allyl Esters by Aquatic toxicity classification by ECOSAR
Domain logical expression index: "n"
Referential boundary: The target chemical should be classified as Acid moiety OR Surfactants-Nonionic by Aquatic toxicity classification by ECOSAR
Domain logical expression index: "o"
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: "p"
Referential boundary: The target chemical should be classified as Group 15 - Nitrogen N by Chemical elements
Domain logical expression index: "q"
Parametric boundary:The target chemical should have a value of Molecular weight which is >= 200 Da
Domain logical expression index: "r"
Parametric boundary:The target chemical should have a value of Molecular weight which is <= 258 Da
Description of key information
Biodegradability of Geranyl butyrate is predicted using QSAR toolbox version 3.4 (SSS QSAR Prediction Model, 2016) .Test substance undergoe 73.8% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical Geranyl butyrate 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 test compoundGeranyl butyrate(CAS No. 106-29-6) and for its read across substance were reviewed for the biodegradation end point which are summarized as below:
Biodegradability of Geranyl butyrate is predicted using QSAR toolbox version 3.4 (SSS QSAR Prediction Model, 2016) .Test substance undergoes 73.8% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical Geranyl butyrate was estimated to be readily biodegradable in water.
Estimation Programs Interface Suite (EPI suite, 2016) was run to predict the biodegradation potential of the test compound Geranyl butyrate (CAS no. 106 -29 -6) in the presence of mixed populations of environmental microorganisms. 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 Geranyl butyrate is expected to be readily biodegradable.
Biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of read across substance Isobutyraldehyde trimer (CAS no. 77-68-9) (J-CHECK, 2016). Concentration of inoculum i.e, sludge used was 30 mg/l and initial substance conc. used in the study was 100 mg/l. The percentage degradation of read across substance was determined to be 96% by BOD, 94% by TOC removal and 100% by GC in 28 days. Thus, based on percentage degradation, Isobutyraldehyde trimer was considered to be readily biodegradable in nature.
Biodegradation study was conducted for 14 days for evaluating the percentage biodegradability of read across substance Dibutyl adipate (CAS no. 105-99-7) (J-CHECK, 2016). Concentration of inoculum i.e, sludge used was 30 mg/l and initial substance conc. used in the study was 100 mg/l. The percentage degradation of read across substance was determined to be 90% by BOD and 100% by GC in 14 days. Thus, based on percentage degradation, Dibutyl adipate was considered to be readily biodegradable in nature.
Biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of read across substance Methyl dodecanoate (CAS no. 111-82-0) (J-CHECK, 2016). Concentration of inoculum i.e, sludge used was 30 mg/l and initial substance conc. used in the study was 100 mg/l. The percentage degradation of read across substance was determined to be 78% by BOD and 100% by GC in 28 days. The read across substance was partially hydrolyzed in water to form Dodecanoic acid and Methanol. Thus, based on percentage degradation, Methyl dodecanoate was considered to be readily biodegradable in water.
Biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of read across substance 2-Ethylhexyl butyrate (CAS no. 25415-84-3) (J-CHECK, 2016). Concentration of inoculum i.e, sludge used was 30 mg/l and initial substance conc. used in the study was 100 mg/l. The percentage degradation of read across substance was determined to be 100% by both BOD and GC parameter in 28 days. The read across substance was hydrolyzed to form 2-Ethyl-1-hexanol and Butanoic acid in the test solution, and they were degraded. Part of Butanoic acid remained in the aqueous solution of Sodium hydroxide used as the CO2 absorbent. Thus, based percentage degradation, 2 -Ethylhexyl butyrate was considered to be readily biodegradable in water.
On the basis of above results for target and read across substance, it can be concluded that the test substance Geranyl butyrate can be expected to be readily biodegradable in nature.
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