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Diss Factsheets
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EC number: 203-380-8 | CAS number: 106-27-4
- 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
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- 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:
- For detailed description on the model and its applicability, see attached QMRF and QPRF document.
- Guideline:
- other: REACH guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: EPISuite v4.1 (2012)
- Model(s) used: KOCWIN v2.00
- Model description: see field 'Justification for non-standard information' and 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information' and 'Attached justification' - GLP compliance:
- no
- Remarks:
- QSAR calculation
- Type of method:
- other: QSAR calculation
- Media:
- other: QSAR calculation
- Specific details on test material used for the study:
- SMILES: O=C(OCCC(C)C)CCC (used for model prediction).
InChI: 1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3 (not used in the model prediction). - Key result
- Type:
- log Koc
- Value:
- 2.33 dimensionless
- Remarks on result:
- other: mean value of both methods
- Key result
- Type:
- Koc
- Value:
- 276.5 L/kg
- Remarks on result:
- other: mean value of both methods
- Type:
- Koc
- Value:
- 454.1 L/kg
- Remarks on result:
- other: Koc estimate based on measured Log Kow
- Type:
- Koc
- Value:
- 98.81 L/kg
- Remarks on result:
- other: Koc estimate derived from MCI (Molecular Connectivity Index)
- Type:
- log Koc
- Value:
- 2.66 dimensionless
- Remarks on result:
- other: Log Koc estimate based on measured Log Kow
- Type:
- log Koc
- Value:
- 1.99 dimensionless
- Remarks on result:
- other: Log Koc estimate derived from MCI (Molecular Connectivity Index)
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The adsorption coefficient for Isoamyl butyrate was estimated with KOCWIN (EPIWin). A Koc of 454.1 L/kg and a Koc of 98.81 L/kg were calculated with the log Kow method and the MCI method (Molecular Connectivity Index), respectively. Corresponding log Koc´s were calculated as 2.66 and 1.99, respectively. For further assessments the mean value of the Koc results (mean: 276.5 L/kg) was taken as basis.
Reference
Description of key information
Koc: 454.1 L/kg (estimation based on log Kow)
Koc: 98.81 L/kg (MCI)
log Koc: 2.66 (estimation based on log Kow)
log Koc: 1.99 (MCI)
Mean Koc: 276.5 L/kg
Mean log Koc: 2.33
Key value for chemical safety assessment
- Koc at 20 °C:
- 276.5
Additional information
No experimental studies investigating the adsorption/desorption potential of the test substance are available. Therefore, the Koc and the log Koc were calculated using KOCWIN v2.00 based on the Molecular Connectivity Index (MCI) and based on the log Kow. Reliable calculations resulted in Koc values of 454.1 L/kg (estimation based on log Kow) and 98.81 L/kg (MCI) and in corresponding log Koc values of 2.66 (estimation based on log Kow) and 1.99 (MCI) . The mean values of the Koc and log Koc were 276.5 L/kg and 2.44, respectively, indicating that the substance has a low potential to adsorb to organic soil and sediment particles.
[LogKoc: 2.44]
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