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EC number: 271-114-8 | CAS number: 68515-88-8
- 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 (as cited in study report): Pentene, 2,4,4-trimethyl-, sulfurized
- Molecular formula :C24H50S8
- Molecular weight: 595.144 g/mol
- Substance type: Organic
- Physical state: Liquid - Oxygen conditions:
- aerobic
- Inoculum or test system:
- other: Microorganisms
- Duration of test (contact time):
- 28 d
- Parameter followed for biodegradation estimation:
- other: BOD
- Key result
- Parameter:
- other: BOD
- Value:
- 24.6
- Sampling time:
- 28 d
- Remarks on result:
- other: Other details not known
- Details on results:
- Test substance undergoes 24.6% degradation by BOD in 28 days.
- Validity criteria fulfilled:
- not specified
- Interpretation of results:
- inherently biodegradable
- Conclusions:
- The test chemical Pentene, 2,4,4-trimethyl-, sulfurized was estimated to be not readily biodegradable in water.
- Executive summary:
Biodegradability of Pentene, 2,4,4-trimethyl-, sulfurized (CAS no. 68515 -88 -8) is predicted using QSAR toolbox version 3.3 with logKow as the primary descriptor. Test substance undergoes 24.6% degradation by BOD in 28 days.Thus, based on percentage degradation, the test chemical Pentene, 2,4,4 -trimethyl-, sulfurized was estimated to be not readily biodegradable in water. But as the percentage degradation of the chemical is greater than 20% (i.e reported as 24.6%), chemical can be considered as inherently biodegradable in nature.
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 "g" )
and "h" )
and ("i"
and (
not "j")
)
)
and "k" )
and ("l"
and "m" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Alkane branched with quaternary
carbon OR Sulfide, poly OR tert-Butyl by Organic Functional groups ONLY
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Alkane branched with quaternary
carbon OR Overlapping groups OR Sulfide, poly OR tert-Butyl by Organic
Functional groups (nested) ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Alkane branched with quaternary
carbon OR Overlapping groups OR Sulfide, poly OR tert-Butyl by Organic
Functional groups (nested) ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] OR
Aliphatic Carbon [-CH2-] OR Aliphatic Carbon [-CH3] OR Disulfide [-SS-]
OR Suflur, di- or poly suflur attach [S] OR Tertiary Carbon by Organic
functional groups (US EPA) ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Sulfenic acid derivative by
Organic functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Does NOT Biodegrade Fast by
Biodeg probability (Biowin 2) ONLY
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Does NOT Biodegrade Fast by
Biodeg probability (Biowin 5) ONLY
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Does NOT Biodegrade Fast by
Biodeg probability (Biowin 6) ONLY
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Schiff base
formation by aldehyde formed after metabolic activation OR AN2 >> Schiff
base formation by aldehyde formed after metabolic activation >> Geminal
Polyhaloalkane Derivatives OR AN2 >> Shiff base formation for aldehydes
OR AN2 >> Shiff base formation for aldehydes >> Geminal Polyhaloalkane
Derivatives OR Radical OR Radical >> Generation of ROS by glutathione
depletion (indirect) OR Radical >> Generation of ROS by glutathione
depletion (indirect) >> Haloalkanes Containing Heteroatom OR Radical >>
Radical mechanism via ROS formation (indirect) OR Radical >> Radical
mechanism via ROS formation (indirect) >> Geminal Polyhaloalkane
Derivatives OR SN2 OR SN2 >> Acylation involving a leaving group OR SN2
>> Acylation involving a leaving group >> Geminal Polyhaloalkane
Derivatives OR SN2 >> Acylation involving a leaving group after
metabolic activation OR SN2 >> Acylation involving a leaving group after
metabolic activation >> Geminal Polyhaloalkane Derivatives OR SN2 >>
Alkylation, direct acting epoxides and related OR SN2 >> Alkylation,
direct acting epoxides and related >> Epoxides and Aziridines OR SN2 >>
DNA alkylation OR SN2 >> DNA alkylation >> Vicinal Dihaloalkanes OR SN2
>> Internal SN2 reaction with aziridinium and/or cyclic sulfonium ion
formation (enzymatic) OR SN2 >> Internal SN2 reaction with aziridinium
and/or cyclic sulfonium ion formation (enzymatic) >> Vicinal
Dihaloalkanes OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR
SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Haloalkanes
Containing Heteroatom OR SN2 >> Nucleophilic substitution at sp3 carbon
atom after thiol (glutathione) conjugation OR SN2 >> Nucleophilic
substitution at sp3 carbon atom after thiol (glutathione) conjugation >>
Geminal Polyhaloalkane Derivatives by DNA binding by OASIS v.1.3
Domain
logical expression index: "k"
Similarity
boundary:Target:
CC(C)(C)CC(C)(C)SSSSCC(C)(CC(C)(C)C)SSSSC(C)(C)CC(C)(C)C
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "l"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is >= 280
Da
Domain
logical expression index: "m"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is <= 635
Da
Description of key information
Biodegradability of Pentene, 2,4,4-trimethyl-, sulfurized (CAS no. 68515 -88 -8) is predicted using QSAR toolbox version 3.3 with logKow as the primary descriptor (2017). Test substance undergoes 24.6% degradation by BOD in 28 days.Thus, based on percentage degradation, the test chemical Pentene, 2,4,4 -trimethyl-, sulfurized was estimated to be not readily biodegradable in water. But as the percentage degradation of the chemical is greater than 20% (i.e reported as 24.6%), chemical can be considered as inherently biodegradable in nature.
Key value for chemical safety assessment
- Biodegradation in water:
- inherently biodegradable
Additional information
2 predicted data for the target compound Pentene, 2,4,4-trimethyl-, sulfurized (CAS no. 68515-88-8) and the total 2 weight of evidence studies (from authoritative database) for its closest read across substance with logKow as the primary descriptor were reviewed for the biodegradation end point which are summarized as below:
In a predicted data done by SSS (2017) using QSAR toolbox version 3.3 with logKow as the primary descriptor, percentage biodegradability of test chemical 4 Pentene, 2,4,4-trimethyl-, sulfurized (CAS no. 68515-88-8) was estimated. Test substance undergoes 24.6% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical Pentene, 2,4,4 -trimethyl-, sulfurized was estimated to be not readily biodegradable in water. But as the percentage degradation of the chemical is greater than 20% (i.e reported as 24.6%), chemical can be considered as inherently biodegradable in nature.
In another prediction using the Estimation Programs Interface Suite (EPI suite, 2017), the biodegradation potential of the test compound Pentene, 2,4,4-trimethyl-, sulfurized (CAS no. 68515-88-8) 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 Pentene, 2,4,4 -trimethyl-, sulfurized is expected to be not readily biodegradable.
Biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of read across substance tridodecyl trithiophosphite (CAS no. 1656 -63 -9) (J-CHECK, 2016). 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 test substance was determined to be 0% and 23% by BOD and GC parameter in 28 days. Thus, based on percentage degradation, tridodecyl trithiophosphite is considered to be not readily biodegradable in nature. But as the percentage degradation of the chemical is greater than 20% (i.e reported as 23% by GC parameter), chemical can be considered as inherently biodegradable in nature.
Another supporting weight of evidence study of biodegradation was conducted for 28 days for evaluating the percentage biodegradability of read across substance 2,6,10,15,19,23 -hexamethyltetracosane (CAS no. 111 -01 -3) (J-CHECK, 2016). 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 test substance was determined to be 36% and 51% by BOD and GC parameter in 28 days. Thus, based on percentage degradation, 2,6,10,15,19,23 -hexamethyltetracosane is considered to be not readily biodegradable in water. But as the percentage degradation of the chemical is greater than 20% (i.e reported as 36% and 51%), chemical can be considered as inherently biodegradable in nature.
On the basis of above results for target chemicalPentene, 2,4,4-trimethyl-, sulfurized (from OECD QSAR toolbox version 3.3 and EPI Suite) and for its read across substance (from authoritative database J-CHECK), it can be concluded that the test substance Pentene, 2,4,4-trimethyl-, sulfurized can be expected to be inherently biodegradable in nature.
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