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The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
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EC number: 203-970-5 | CAS number: 112-42-5
- 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
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Dissociation constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- dissociation constant
- 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
- Remarks:
- This value is derived using an accepted calculation method
- Justification for type of information:
- Please refer to attached justification documents
- Principles of method if other than guideline:
- Structure-based QSAR property prediction by means of linear free energy relationships and molecular orbital properties.
- GLP compliance:
- no
- Dissociating properties:
- yes
- No.:
- #1
- pKa:
- 15.76
- Temp.:
- 25 °C
- Remarks on result:
- other: This predicted value is relevant for ambient temperatures.
- Conclusions:
- A dissociation constant value of 15.76 was obtained using an accepted calculation method. The result is considered to be reliable.
Reference
The value of pKa indicates that in the range of pH usually considered relevant to the human body and environment, i.e. pH 2-9, the substance will be non-ionised.
Description of key information
The pKa of undecan-1-ol is predicted to be 15.8 using a reliable freely-available method.
Key value for chemical safety assessment
- pKa at 20°C:
- 15.8
Additional information
No measured data for dissociation constant of undecan-1-ol were available. The pKa value (normal conditions) was predicted using SPARC.
While the hydroxyl group is ionisable, aliphatic alcohols are extremely weak acids and only dissociate under strongly basic conditions. In the range of pH usually considered relevant to the human body and environment, i.e. pH 2-9, undecan-1-ol will be non-ionised. There is no need to conduct further testing.
Discussion of trends in the Category of C6-24 linear and essentially-linear aliphatic alcohols:
Measured data have not been collated. However, in general, long chain aliphatic alcohols are extremely weak acids and only dissociate under strongly basic conditions (pKa= 15.8). In the range of pH usually considered relevant to the human body and environment, i.e. pH 2-9, the substances of this Category will be non-ionised.
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.
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