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EC number: 944-207-2 | CAS number: 2156592-65-1
- 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
- Remarks:
- adsorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: The quoted value is an estimate based on an internationally recognised modelling programme.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Qualifier:
- according to guideline
- Guideline:
- other: The estimation for soil adsorption was performed with US-EPA software EPIWIN v4.11/KOCWIN v2.0. Two different models are used for this estimation: the Sabljic molecular connectivity (MCI) method as well as the so-called traditional method.
- GLP compliance:
- no
- Remarks:
- Not applicable
- Type of method:
- other: QSAR Prediction - EPIWIN v4.11/KOCWIN v2.0
- Media:
- soil
- Test temperature:
- Not Applicable
- Details on study design: HPLC method:
- Not Applicable
- Analytical monitoring:
- not required
- Details on sampling:
- Not Applicable
- Details on matrix:
- Not Applicble
- Details on test conditions:
- Not Applicble
- Computational methods:
- The soil adsorption can be calculated with the computer program EPIWIN v4.11/KOCWIN v2.0. This tool estimates the organic carbon-normalized adsorption coefficient for soil (and also for sediment), which is designated as Koc. Two different models are used for this estimation: the Sabljic molecular connectivity (MCI) method as well as with the traditional method which is based on logPow.
- Key result
- Sample No.:
- #1
- Type:
- log Koc
- Remarks:
- Kow Method
- Value:
- > 3.558 - < 5.522 dimensionless
- Key result
- Sample No.:
- #1
- Type:
- Koc
- Remarks:
- Kow Method
- Value:
- > 3 610 - < 333 000 dimensionless
- Key result
- Sample No.:
- #2
- Type:
- log Koc
- Remarks:
- MCI Method
- Value:
- > 5.1 - < 6.86 dimensionless
- Key result
- Sample No.:
- #2
- Type:
- Koc
- Remarks:
- MCI Method
- Value:
- > 126 000 - 7 240 000 dimensionless
- Adsorption and desorption constants:
- Not Applicable
- Recovery of test material:
- Not Applicable
- Concentration of test substance at end of adsorption equilibration period:
- Not Applicable
- Concentration of test substance at end of desorption equilibration period:
- Not Applicable
- Details on results (Batch equilibrium method):
- Not Applicable
- Validity criteria fulfilled:
- yes
- Remarks:
- Scientifically accepted calculation method
- Conclusions:
- The study report describes a scientifically accepted calculation method to determine the soil adsorption coefficient using the US-EPA software KOCWIN EPIWIN v4.11/KOCWIN v2.0. No GLP criteria are applicable for the usage of this tool and the QSAR estimation is easily repeatable.
- Executive summary:
The soil adsorption coefficient of benzene mono-C10-13-alkyl derivatives, distillation residues, sulfonated, sodium salts was determined by US EPA's computer program KOCWIN v2.00 (EPIWIN software v4.11) (ATL, 2016). This tool estimates the organic carbon-normalized sorption coefficient for soil (and also for sediment), which is designated as Koc. Two different models are used for this estimation: the Sabljic molecular connectivity (MCI) method as well as with the traditional method which is based on logPow. The traditional method gives a logKoc ranging from 3.375 to 6.783 and the MCI method reveals a comparable value ranging from 3.964 to 7.101 as result. The MCI method is taken more seriously into account due to the fact, that it includes improved correction factors.
Reference
Description of key information
The soil adsorption can be calculated with the computer program EPIWIN v4.11/KOCWIN v2.0. This tool estimates the organic carbon-normalized adsorption coefficient for soil (and also for sediment), which is designated as Koc. Two different models are used for this estimation: the Sabljic molecular connectivity (MCI) method as well as with the traditional method which is based on logPow.
Key value for chemical safety assessment
- Koc at 20 °C:
- 129 307
Additional information
The soil adsorption coefficient of benzene mono-C10-13-alkyl derivatives, distillation residues, sulfonated, sodium salts was determined by the computer program KOCWIN v2.00 (EPIWIN software v4.11) by US-EPA (ATL, 2016). This tool estimates the organic carbon-normalized adsorption coefficient for soil (and also for sediment), which is designated as Koc. Two different models are used for this estimation: the Sabljic molecular connectivity (MCI) method as well as with the traditional method which is based on logPow. The traditional method gives a logKoc ranging from 3.558 to 5.522 and the MCI method reveals a comparable value ranging from 5.1 to 6.86 as result. Koc value to use for risk assessment 129307 (average KoC obtained from KoC Method)
[LogKoc: 5.1]
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