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EC number: 224-339-0 | CAS number: 4316-74-9
- 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: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- The adsorption is estimated from the Molecular Connectivity Index (MCI) and from the log Kow via KOCWIN v2.00, respectively, using EPI Suite.
- Principles of method if other than guideline:
- The adsorption is estimated on one hand from the Molecular Connectivity Index (MCI) and on the other hand from the log Kow using KOCWIN v2.00
- GLP compliance:
- no
- Specific details on test material used for the study:
- Calculation is based on the structure of N-methyltaurinate
- Name of test material (as cited in study report): Ethanesulfonic acid, 2- (methylamino)-, monosodium salt - Type:
- log Koc
- Value:
- 0.03
- Remarks on result:
- other: Estimated by Molecular Connectivity Index
- Type:
- log Koc
- Value:
- -1.906
- Remarks on result:
- other: Estimated by log Kow
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The estimation by calculation shows that the adsorption is low. Log Koc is -1.9062, estimated by the log Kow and 0.0305, estimated by the Molecular Connectivity Index.
- Executive summary:
The given Koc / log Koc estimations for sodium N-methyltaurinate were calculated by EPI Suit, KOCWIN. The log Koc estimated from the Molecular Connectivity Index is 0.0305 and the Koc is 1.073 L/kg. The log Koc estimated from log Kow is -1.9062. The respective estimated Koc is 0.01241 L/kg. The estimations of the Koc vary by two magnitudes. Although, the highest Koc is 1.073 (log Koc 0.0305), reflecting that the partitioning in water almost equals the partitioning in organic carbon. Therefore, the adsorption is considered to be low. Nevertheless, the EPA recommends that EPI Suite is a screening-level tool and should not be used if acceptable measured values are available.
Reference
Koc Estimate from MCI: | ||
First Order Molecular Connectivity Index | 3.561 | |
Non-Corrected Log Koc (0.5213 MCI + 0.60) | 2.4560 | |
Fragment Correction(s) | ||
2 | Nitrogen to Carbon (aliphatic) (-N-C) | -0.4255 |
1 | Sulfonic acid (-S(=O)-OH) | -2.0000 |
Corrected Log Koc | 0.0305 | |
Estimated Koc | 1.073 L/kg | |
Koc Estimate from Log Kow: | ||
Log Kow (Kowwin estimate) | -5.04 | |
Non-Corrected Log Koc (0.55313 logKow + 0.9251) | -1.8627 | |
Fragment Correction(s): | ||
2 | Nitrogen to Carbon (aliphatic) (-N-C) | -0.0436 |
1 | Sulfonic acid (-S(=O)-OH) | 0.0000 |
Corrected Log Koc | 1.9062 | |
Estimated Koc | 0.01241 |
Note: The Koc of this structure may be sensitive to pH! The estimated Koc represents a best-fit to the majority of experimental values, however, the Koc may vary significantly with pH.
Description of key information
The Koc, estimated by KOCWIN, varies from 0.01241 to 1.073 L/kg (log Koc from -1.9062 to 0.0305).
Key value for chemical safety assessment
- Koc at 20 °C:
- 1.073
Additional information
The given Koc / log Koc estimations for sodium N-methyltaurinate were calculated by EPI Suite, KOCWIN. The log Koc estimated from the Molecular Connectivity Index is 0.0305 and the Koc is 1.073 L/kg. The log Koc estimated from log Kow is -1.9062. The respective estimated Koc value is 0.01241 L/kg. The estimations of the Koc vary by two magnitudes. Although, the highest Koc is 1.073 (log Koc 0.0305), reflecting that the partitioning in water almost equals the partitioning in organic carbon. Therefore, adsorption is considered to be low. Nevertheless, the EPA recommends that EPI Suite is a screening-level tool and should not be used if acceptable measured values are available.
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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