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Diss Factsheets
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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
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- 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 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.
- Water solubility:
- 34 200 mg/L
- Temp.:
- 25 °C
- pH:
- 7
- Details on results:
- No pH data entry for QSAR. PH assumed to be neutral.
- Conclusions:
- Interpretation of results (migrated information): very soluble (> 10000 mg/L)
- Endpoint:
- water solubility
- 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 estimation software (EPISUITE WSKOW) used and acceptable in accordance with REACH Annex XI.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Guideline:
- other: QSAR (EPISUITE-WSKOW) used and acceptable in accordance with REACH Annex XI.
- Principles of method if other than guideline:
- QSAR (EPOISUITE-WSKOW)
- GLP compliance:
- not specified
- Type of method:
- other: QSAR (EPISUITE-WSKOW)
- Water solubility:
- 7 631 mg/L
- Temp.:
- 25 °C
- pH:
- 7
- Details on results:
- Log Kow- 1.49
No pH data entry for QSAR. pH asssumed to be neutral.
Melting Temp of 34.62 used. - Conclusions:
- Interpretation of results (migrated information): very soluble (> 10000 mg/L)
- Endpoint:
- water solubility
- 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-WSKOW) 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 (EPISUITE-WSKOW) used for estimation, and acceptable in accordance with REACH Annex XI.
- Principles of method if other than guideline:
- QSAR (EPISUITE-WSKOW)
- GLP compliance:
- not specified
- Type of method:
- other: QSAR (EPISUITE-WSKOW) used for estimation, and acceptable in accordance with REACH Annex XI.
- Water solubility:
- 4 312 mg/L
- Temp.:
- 25 °C
- pH:
- 7
- Details on results:
- No pH data input for QSAR. PH assumed to be neutral.
Log Kow 1.49 used as input.
No MP used. - Endpoint:
- water solubility
- 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 estimation software used (EPISUITE WATERNT), and acceptable in accordance with REACH Annex XI.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Guideline:
- other: QSAR (EPISUITE-WATERNT) used and acceptable in accordance with REACH Annex XI.
- Principles of method if other than guideline:
- QSAR
- GLP compliance:
- not specified
- Type of method:
- other: QSAR (EPISUITE-WATERNT)
- Water solubility:
- 143 310 mg/L
- Temp.:
- 25 °C
- pH:
- 7
- Details on results:
No pH data entry for QSAR. pH assumed to be neutral.- Conclusions:
- Interpretation of results (migrated information): very soluble (> 10000 mg/L)
- Endpoint:
- water solubility
- 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, and acceptable 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 and acceptable in accordance with REACH Annex XI.
- Water solubility:
- 35 800 mg/L
- Temp.:
- 25 °C
- pH:
- 7
- Details on results:
- QSAR (SPARC software) used for estimation. pH assumed to neutral.
- Conclusions:
- Interpretation of results (migrated information): very soluble (> 10000 mg/L)
Referenceopen allclose all
Water Sol from Kow (WSKOW v1.41) Results: ======================================== Water Sol: 7631 mg/L SMILES : OCC(CCC(C1)CO)C1 CHEM : 1,4-Cyclohexanedimethanol MOL FOR: C8 H16 O2 MOL WT : 144.22 ---------------------------------- WSKOW v1.41 Results ------------------------ Log Kow (estimated) : 1.49 Log Kow (experimental): not available from database Log Kow used by Water solubility estimates: 1.49 Equation Used to Make Water Sol estimate: Log S (mol/L) = 0.693-0.96 log Kow-0.0092(Tm-25)-0.00314 MW + Correction Melting Pt (Tm) = 34.62 deg C (Use Tm = 25 for all liquids) Correction(s): Value -------------------- ----- No Applicable Correction Factors Log Water Solubility (in moles/L) : -1.276 Water Solubility at 25 deg C (mg/L): 7631
Water Sol from Kow (WSKOW v1.41) Results:
========================================
Water Sol: 4312 mg/L
SMILES : OCC(CCC(C1)CO)C1
CHEM : 1,4-Cyclohexanedimethanol
MOL FOR: C8 H16 O2
MOL WT : 144.22
---------------------------------- WSKOW v1.41 Results ------------------------
Log Kow (estimated) : 1.49
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: 1.49
Equation Used to Make Water Sol estimate: Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction (used when Melting Point NOT available) Correction(s): Value -------------------- ----- No Applicable Correction Factors Log Water Solubility (in moles/L) : -1.524 Water Solubility at 25 deg C (mg/L): 4312
Description of key information
Estimation for Water Solubility using 4 different QSAR models.
Key value for chemical safety assessment
- Water solubility:
- 7 631 mg/L
- at the temperature of:
- 25 °C
Additional information
The Water Solubility of this material was estimated using four different QSAR models. SPARC estimated a value of 35,800 mg/L at a temperature of 25 C. ACD Labs estimated a value of 34,200 mg/L at 25C. EPISUITE-WSKOW, using a Melting Point input of 34.62 C, estimated a value of 7631 mg/L, at 25 C. EPISUITE-WSKOW, using no Melting Point input, estimated a value of 4312 mg/L, at 25 C. EPISUITE- WATERNT estimated a value 143,310 mg/L at 25 C.
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.