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Diss Factsheets
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EC number: 283-563-7 | CAS number: 84682-03-1
- 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:
- key study
- 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 adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
BIOWIN (EPISuite v4.11)
2. MODEL (incl. version number)
BIOWIN v4.10
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(CC(=O)O)CC(C)(C)C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Please refer to the attached QMRF report.
5. APPLICABILITY DOMAIN
Please refer to the attached QMRF report.
6. ADEQUACY OF THE RESULT
Please refer to the attached QPRF. - Guideline:
- other: REACH Guidance on QSARs R.6
- Version / remarks:
- 2008
- Principles of method if other than guideline:
- BIOWIN v.4.10 (EPISuite) for Biodegradation
- GLP compliance:
- no
- Specific details on test material used for the study:
- Smiles notation: CC(CC(=O)O)CC(C)(C)C
- Key result
- Parameter:
- probability of ready biodegradability (QSAR/QSPR)
- Remarks on result:
- readily biodegradable based on QSAR/QSPR prediction
- Interpretation of results:
- readily biodegradable
- Conclusions:
- Based on the outcome of the model, 3,5,5-trimethylhexanoic acid is considered as readily biodegradable. 3,5,5-trimethylhexanoic acid is within the applicability domain of BIOWIN v.4.10. Thus, the prediction is fully reliable and addresses the information requirement of Regulation (EC) No 1907/2006 (REACH) Annex VII section 9.2.1.1.
- Endpoint:
- biodegradation in water: ready biodegradability
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 12/18/1995 - 1/18/1996
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: According to or similar to guidline OECD 301F
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 301 F (Ready Biodegradability: Manometric Respirometry Test)
- Deviations:
- yes
- Remarks:
- Sludge was collected on day -3 of the test instead of day -1. The test medium was aerated for 72 hours prior to experimental initiation. These two deviations occurred because the test started late due to inclement weather which closed the testing site.
- GLP compliance:
- not specified
- Oxygen conditions:
- aerobic
- Inoculum or test system:
- activated sludge, domestic, non-adapted
- Details on inoculum:
- Sludge collected from a domestic wastewater treatment facility in New Jersey.
- Initial conc.:
- ca. 31 - < 50 mg/L
- Based on:
- not specified
- Parameter followed for biodegradation estimation:
- O2 consumption
- Reference substance:
- benzoic acid, sodium salt
- Parameter:
- % degradation (O2 consumption)
- Value:
- 11
- St. dev.:
- 8.64
- Sampling time:
- 28 d
- Remarks on result:
- other: Calculated by respirometer software using the theoretical oxygen demand (ThOD) and the mass of the test material added.
- Interpretation of results:
- other: not readily biodegradable
- Conclusions:
- For biodegradation in water, Neodecanoic acid, has a Percent Biodegradation of 11.00%.
- Executive summary:
Neodecanoic acid was not inherently biodegradable under the conditions of the study.
- Endpoint:
- biodegradation in water: ready biodegradability
- Data waiving:
- other justification
- Justification for data waiving:
- other:
Referenceopen allclose all
BIOWIN v4.10 Results
Biowin1 (Linear Model Prediction): Biodegrades Fast (value: 0.5610)
Biowin2 (Non-Linear Model Prediction): Does Not Biodegrade Fast (value: 0.4211)
Biowin3 (Ultimate Biodegradation Timeframe): Weeks (value: 3.0020)
Biowin4 (Primary Biodegradation Timeframe): Days (value: 3.8516)
Biowin5 (MITI Linear Model Prediction): Readily Degradable (value: 0.5400)
Biowin6 (MITI Non-Linear Model Prediction): Readily Degradable (value: 0.5812)
Biowin7 (Anaerobic Model Prediction): Does Not Biodegrades Fast (value: 0.2565)
Ready Biodegradability Prediction: Yes
Description of key information
The fate of zinc 3,5,5 -trimethyl hexanoate in the environment is most accurately evaluated by separately assessing the fate of its constituents zinc cations and trimethyl hexanoate anions.
Zinc
Biodegradation is not applicable for zinc. For water, information is available on the removal of metals from the water column. The removal from the water column was modeled referring to the EUSES model parameters and different conditions of pH.Zinc is removed by > 70% under the reference conditions for EU regional waters (EUSES).
Trimethyl hexanoate
The environmental fate of trimethyl hexanoate is (in parts) assessed based on data available for its structural analogue neodecanoic acid. Neodecanoic acid is not readily biodegradable (11% biodegradation in 28 d) based on results of a standard OECD ready biodegradation test. However, based on the QSAR prediction with BIOWIN (v4.10), 3,5,5-trimethyl hexanoic acid may be considered as readily biodegradable.
Key value for chemical safety assessment
Additional information
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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