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Diss Factsheets
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EC number: 946-061-5 | 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
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption, other
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Justification for type of information:
- The distribution coefficient of the registration substance., logPow, between water and n-octanol is used for the derivation of the distribution coefficient, logKoc, between water and organic carbon of soils and sludges for this substance. As appropriate linear correlation between logKoc and logPow, the formula of Sabljic and Güsten (1995) for predominantly hydrophobics was chosen.
- Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- according to guideline
- Guideline:
- other: Sabljic A and Güsten H (1995) as discussed in EU TGD (EC, 2003)
- Key result
- Type:
- log Kp
- Value:
- 3.96 dimensionless
- Remarks on result:
- other:
- Remarks:
- Calculation with linear regression from logKow
- Conclusions:
- With an experimentally determined logKow of 4.77, a logkoc of 3.96 is derived.
- Executive summary:
The distribution coefficient of the registration substance., logPow, between water and n-octanol is used for the derivation of the distribution coefficient, logKoc, between water and organic carbon of soils and sludges for this substance. As appropriate linear correlation between logKoc and logPow, the formula of Sabljic and Güsten (1995) for predominantly hydrophobics was chosen. With an experimentally determined logKow of 4.77, a logkoc of 3.96 is derived.
- Endpoint:
- adsorption / desorption, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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 limited documentation / justification
- Justification for type of information:
- QSAR-Calculation of logKoc of the components was done with EPI (v4.00), KOWWIN v1.68, KOCWIN v2.00.
For component A (Alkyl Ether Carboxylic Acid) logD / logKow for pH7 was calculated (Iuclid 4.7) and this value was used in EPI as user entry for EPI-QSAR-calculation with the corresponding SMILES code.
For components B, C SMILES code was used for EPI-QSAR-calculation. - Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- according to guideline
- Guideline:
- other: QSAR
- Version / remarks:
- EPI (v4.00), KOWWIN v1.68, KOCWIN v2.00
- Key result
- Type:
- log Kp
- Value:
- ca. 3.66 dimensionless
- Remarks on result:
- other: logKoc is mean of the logKoc of the threee mixture components.
- Conclusions:
- For the registration substance mixture, the LogKoc is 3.66, calculated as mean of the logKoc of the three mixture components.
- Executive summary:
For the registration substance mixture, the LogKoc is 3.66, calculated as mean of the logKoc of the three mixture components.
Referenceopen allclose all
see also above materials and methods
For comparison, the formulas for predominantly hydrophobics by Sabljic A and Güsten H (1995) and the formula for non-hydrophobics yield the following logKoc:
predominantly hydrophobics:
logKoc = 0.81 log Kow + 0.10 logKow = 4.77=> logKoc = 3.96
non-hydrophobics:
logKoc = 0.52 log Kow +1.02 logKow = 4.77 =>logKoc = 3.50
The formula for predominantly hydrophobics was chosen, since its yields a higher logKoc and thus comparatively corresponds to a worst case.
For the registration substance mixture, the LogKoc is 3.66, calculated as mean of the logKoc of the three mixture components.
component |
% weight fraction |
logKow |
origin logKow |
logKoc |
comment |
Component A: |
60 |
3,55 |
logD pH 7 |
1,848 |
EPI, Kow method |
Component B: |
20 |
6,95 |
Epi |
4,177 |
EPI, Kow method |
Component C: |
20 |
14,78 |
Epi |
8,582 |
EPI, Kow method |
mixture |
100 |
3,66 |
Description of key information
With an experimentally determined logKow of 4.77, a logKoc of 3.96 is derived by linear regression.
As an alternative, the logKoc = 3.66 was calculated as mean of the QSAR-logKoc of the three mixture components of the registration substance.
The higher logKoc was chosen for further processing as a worst case.
Key value for chemical safety assessment
- Koc at 20 °C:
- 9 120
Other adsorption coefficients
- Type:
- log Kp (solids-water in soil)
- Value in L/kg:
- 2.26
- at the temperature of:
- 20 °C
Other adsorption coefficients
- Type:
- log Kp (solids-water in sediment)
- Value in L/kg:
- 2.66
- at the temperature of:
- 20 °C
Other adsorption coefficients
- Type:
- log Kp (solids-water in suspended matter)
- Value in L/kg:
- 2.96
- at the temperature of:
- 20 °C
Other adsorption coefficients
- Type:
- log Kp (solids-water in raw sewage sludge)
- Value in L/kg:
- 3.44
- at the temperature of:
- 20 °C
Other adsorption coefficients
- Type:
- log Kp (solids-water in settled sewage sludge)
- Value in L/kg:
- 3.44
- at the temperature of:
- 20 °C
Other adsorption coefficients
- Type:
- log Kp (solids-water in activated sewage sludge)
- Value in L/kg:
- 3.53
- at the temperature of:
- 20 °C
Other adsorption coefficients
- Type:
- log Kp (solids-water in effluent sewage sludge)
- Value in L/kg:
- 3.53
- at the temperature of:
- 20 °C
Additional information
[LogKoc: 3.96]
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.
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