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EC number: 203-268-9 | CAS number: 105-08-8
- 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
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2009
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: QSAR (ACDLabs) used for estimation, and acceptable in accordance with REACH Annex XI.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Guideline:
- other: QSAR (ACDLabs) used and acceptable in accordance with REACH Annex XI.
- Principles of method if other than guideline:
- QSAR (ACDLabs)
- GLP compliance:
- not specified
- Type of method:
- other: QSAR (ACDLabs) used and acceptable in accordance with REACH Annex XI.
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 0.36
- Temp.:
- 25 °C
- pH:
- 7
- Details on results:
- No pH data entry for QSAR. PH assumed to be neutral.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2009
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: QSAR (EPISUITE KOWIN) used for estimation, and acceptable in acordance with REACH Annex XI.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Guideline:
- other: QSAR (EPISUITE KOWIN) used and acceptable in accordance with REACH Annex XI.
- Principles of method if other than guideline:
- QSAR estimation
- GLP compliance:
- not specified
- Type of method:
- other: QSAR (EPISUITE-KOWIN)
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 1.49
- Temp.:
- 25 °C
- pH:
- 7
- Details on results:
- No pH data entry for QSAR. pH assumed to be neutral.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2009
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: QSAR (SPARC software) used for estimation in accordance with REACH Annex XI.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Guideline:
- other: QSAR (SPARC) used and acceptable in accordance with REACH Annex XI.
- Principles of method if other than guideline:
- QSAR (SPARC software) used for estimation.
- GLP compliance:
- not specified
- Type of method:
- other: QSAR (SPARC) used in accordance with REACH Annex XI.
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 0.68
- Temp.:
- 25 °C
- pH:
- 7
- Details on results:
- SPARC software used for estimation. pH assumed neutral.
Referenceopen allclose all
CAS Number: 000105-08-8 SMILES : OCC(CCC(C1)CO)C1 CHEM : 1,4-Cyclohexanedimethanol MOL FOR: C8 H16 O2 MOL WT : 144.22 ------------------------------ EPI SUMMARY (v4.00) -------------------------- Physical Property Inputs: Log Kow (octanol-water): ------ Boiling Point (deg C) : 285.50 Melting Point (deg C) : 34.62 Vapor Pressure (mm Hg) : ------ Water Solubility (mg/L): ------ Henry LC (atm-m3/mole) : ------ KOWWIN Program (v1.67) Results: =============================== Log Kow(version 1.67 estimate): 1.49 SMILES : OCC(CCC(C1)CO)C1 CHEM : 1,4-Cyclohexanedimethanol MOL FOR: C8 H16 O2 MOL WT : 144.22 -------+-----+--------------------------------------------+---------+-------- TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE -------+-----+--------------------------------------------+---------+-------- Frag | 6 | -CH2- [aliphatic carbon] | 0.4911 | 2.9466 Frag | 2 | -CH [aliphatic carbon] | 0.3614 | 0.7228 Frag | 2 | -OH [hydroxy, aliphatic attach] |-1.4086 | -2.8172 Factor| 1 | Multi-alcohol correction | 0.4064 | 0.4064 Const | | Equation Constant | | 0.2290 -------+-----+--------------------------------------------+---------+-------- Log Kow = 1.4876
Description of key information
Estimation of Log Kow from 3 different QSAR models.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 1.49
- at the temperature of:
- 20 °C
Additional information
The Log Kow of this material was estimated using 3 different QSAR models. SPARC estimated a value of 0.68 at a temperature of 25C. ACD Labs estimated a value of 0.36 at a temperature of 25C. EPISUITE-KOWIN estimated a value of 1.49, at a temperature of 25C.
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