Registration Dossier
Registration Dossier
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 938-445-6 | CAS number: -
- 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

Dissociation constant
Administrative data
- Endpoint:
- dissociation constant
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- key study
- Study period:
- 2012 - 2013
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: see 'Remark'
- Remarks:
- SPARC v4.6 pKa calculation includes a peer reviewed data base. QSAR method for prediction of physicochemical properties adopted by ECHA Guidance on information requirements and chemical safety assessment Chapter R.7a and validated by U.S. Environmental Protection Agency (see references).
Data source
Referenceopen allclose all
- Reference Type:
- publication
- Title:
- Prediction of Chemical Reactivity Parameters and Physical Properties of Organic Compounds from Molecular Structure Using SPARC
- Author:
- Hilal, S.H., S.W. Karickhoff, and L.A. Carreira
- Year:
- 2 003
- Bibliographic source:
- U.S. Environmental Protection Agency, Athens, GA. Publication No. EPA/600/R-03/030
- Reference Type:
- publication
- Title:
- Verification and Validation of the SPARC Model
- Author:
- Hilal, S.H., S.W. Karickhoff, and L.A. Carreira
- Year:
- 2 003
- Bibliographic source:
- U.S. Environmental Protection Agency, Athens, GA. Publication No. EPA/600/R-03/033
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: QSAR in accordance with ECHA Guidance on information requirements and chemical safety assessment Chapter R.7a
- Deviations:
- not applicable
- GLP compliance:
- not specified
Test material
- Reference substance name:
- OCCCCCCCCCCCCCCCCCCCC
- IUPAC Name:
- OCCCCCCCCCCCCCCCCCCCC
- Reference substance name:
- O=S(=O)(O)OCCCCCCCCCCCCCCCCCCCC
- IUPAC Name:
- O=S(=O)(O)OCCCCCCCCCCCCCCCCCCCC
- Reference substance name:
- O=S(=O)(O)OCCCCCCCCCCCCCCCCCCCCCC
- IUPAC Name:
- O=S(=O)(O)OCCCCCCCCCCCCCCCCCCCCCC
- Reference substance name:
- O=S(=O)(O)OCCOCCOCCOCCOCCCCCCCCCCCCCCCC
- IUPAC Name:
- O=S(=O)(O)OCCOCCOCCOCCOCCCCCCCCCCCCCCCC
- Reference substance name:
- O=S(=O)(O)OCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC
- IUPAC Name:
- O=S(=O)(O)OCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC
- Reference substance name:
- O=S(=O)(O)OCCOCCOCCOCCOCCCCCCCCC=CCCCCCCCC
- IUPAC Name:
- O=S(=O)(O)OCCOCCOCCOCCOCCCCCCCCC=CCCCCCCCC
- Details on test material:
- Representative molecules (not dissociated, acid form) for fatty alcohol residues:
1. 1-Eicosanol, CAS Number - CAS 629-96-9, SMILES Code: OCCCCCCCCCCCCCCCCCCCC
Representative molecule (not dissociated, acid form) for alky sulfate components:
2. Eicosanol, 1-(hydrogen sulfate) - CAS 67633-89-0, SMILES Code: O=S(=O)(O)OCCCCCCCCCCCCCCCCCCCC
3. 1-Docosanol, hydrogen sulfate, CAS 30913-03-2, SMILES Code: O=S(=O)(O)OCCCCCCCCCCCCCCCCCCCCCC
Representative molecules (not dissociated, acid form) for alkyl ether sulfate components: Poly(oxy-1,2-ethanediyl), alpha-sulfo-omega-hydroxy-, C16-18 and C18 unsaturated ethers, ammonium salts (selected molecules, not dissociated, acid form):
4. 1-Hexadecanol, ethoxylated, hydrogen sulfate (4 EO), O=S(=O)(O)OCCOCCOCCOCCOCCCCCCCCCCCCCCCC
5. 1-Octadecanol, ethoxylated, hydrogen sulfate (4 EO), O=S(=O)(O)OCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC
6. (9Z)-Octadecen-1-ol, ethoxylated, hydrogen sulfate (4 EO), O=S(=O)(O)OCCOCCOCCOCCOCCCCCCCCC=CCCCCCCCC
Constituent 1
Constituent 2
Constituent 3
Constituent 4
Constituent 5
Constituent 6
Results and discussion
- Dissociating properties:
- yes
Dissociation constantopen allclose all
- No.:
- #1
- pKa:
- 1.07
- Temp.:
- 25 °C
- Remarks on result:
- other: SMILES: O=S(=O)(O)OCCCCCCCCCCCCCCCCCCCC
- No.:
- #1
- pKa:
- 1.07
- Temp.:
- 25 °C
- Remarks on result:
- other: SMILES: O=S(=O)(O)OCCCCCCCCCCCCCCCCCCCCCC
- No.:
- #1
- pKa:
- 1.06
- Temp.:
- 25 °C
- Remarks on result:
- other: SMILES: O=S(=O)(O)OCCOCCOCCOCCOCCCCCCCCCCCCCCCC
- No.:
- #1
- pKa:
- 1.06
- Temp.:
- 25 °C
- Remarks on result:
- other: SMILES: O=S(=O)(O)OCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC
- No.:
- #1
- pKa:
- 1.06
- Temp.:
- 25 °C
- Remarks on result:
- other: SMILES: O=S(=O)(O)OCCOCCOCCOCCOCCCCCCCCC=CCCCCCCCC
- No.:
- #1
- pKa:
- 15.75
- Temp.:
- 25 °C
- Remarks on result:
- other: SMILES: OCCCCCCCCCCCCCCCCCCCC
Applicant's summary and conclusion
- Conclusions:
- UVCB substance consist predominately of alkylsulfates and alkylethersulfates ammonium salts of various carbon chain length and degree of ethoxylation and saturation. Hence a representative set of molecules (not dissociated, acid form) in line with ECHA Guidance on information requirements and chemical safety assessment Chapter R.7a were selected to provide a reasonble input for SPARC QSAR calculations and subsequent regulatory purposes.
The predominant components of this UVCB substance are alkylsulfates, alkylethersulfates as well as low amounts of long chain fatty alcohol residues. Alkylsulfates and alkylethersulfates can be considered as moderately strong acids with pKa values of 1.07 and 1.06.
Consequently no significant acid dissociation between pH 5-9 of alkylsulfates and alkylethersulfates is predicted due to the fact that these substances are already dissociated at lower pH values. For residues long chain fatty alcohols with a calculated pKa of 15.75 no significant acid dissociation between pH 5-9 is predicted. - Executive summary:
Although, acid dissociation is not really a relevant property for this substance (in its ammonium salt, it is actually already dissociated)according to Guidance on information requirements and chemical safety assessment Chapter R.7a: Endpoint specific guidance an estimation of representative individual components’ pKa values is provided.
All alkylsulfates and alkylethersulfates (acid form) can be considered as moderately strong acids.
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.
