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EC number: 939-512-2 | CAS number: 85681-55-6
- 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:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Substance within applicability domain - fragment corrections available for relevant functional groups.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- The Koc was estimated for the 2 main constituents of the substance using KOCWIN v2.00 (Molecular Connectivity Index method).
- GLP compliance:
- no
- Type of method:
- other: Estimation using KOCWIN v2.00
- Type:
- Koc
- Value:
- 565.9
- Remarks on result:
- other: C14 sulfoacetate
- Type:
- Koc
- Value:
- 170.4
- Remarks on result:
- other: C12 sulfoacetate
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Study period:
- 21 January 2013
- Reliability:
- 3 (not reliable)
- Rationale for reliability incl. deficiencies:
- unsuitable test system
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 121 (Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using High Performance Liquid Chromatography (HPLC))
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC estimation method
- Radiolabelling:
- no
- Test temperature:
- 25 deg C
- Details on study design: HPLC method:
- EQUIPMENT
- Apparatus: Merck-Hitachi LaChrom HPLC system
- Type, material and dimension of analytical (guard) column: LiChrospher CN 100A 250 × 4 mm, 5μm
- Detection system: UV at 210 nm
MOBILE PHASES
- Type: Methanol: water = 6 : 4
- Experiments with additives carried out on separate columns: no
- pH: no data
- Solutes for dissolving test and reference substances: Test substance dissolved in water; reference substances dissolved in methanol, apart from sodium nitrate which was dissolved in eluent.
DETERMINATION OF DEAD TIME
- Method: Dead time was determined by the injection of sodium nitrate solution.
REFERENCE SUBSTANCES
- Identity: Sodium nitrate, acetanilide, methyl benzoate, isoproturon, linuron, naphthalene, fenthion
DETERMINATION OF RETENTION TIMES
- Quantity of test substance introduced in the column:
- Quantity of reference substances:
- Intervals of calibration:
REPETITIONS
- Number of determinations:
EVALUATION
- Calculation of capacity factors k':
- Calculation of retention times:
- Determination of the log Koc value: - Type:
- log Koc
- Remarks on result:
- other: The substance eluted before the first reference substance so the log Koc could not be determined.
Referenceopen allclose all
KOCWIN Program (v2.00) Results:
==============================
SMILES : S(=O)(=O)(O([Na]))CC(=O)OCCCCCCCCCCCC
CHEM : Acetic acid, sulfo-, 1-dodecyl ester, sodium salt
MOL FOR: C14 H27 O5 S1 Na1
Koc may be sensitive to pH!
--------------------------- KOCWIN v2.00 Results ---------------------------
NOTE: METAL (Na, Li or K) HAS BEEN REMOVED TO ALLOW ESTIMATION via MCI!
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 9.455
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.5284
Fragment Correction(s):
1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970
1 Sulfonic acid (-S(=O)-OH) ............. : -2.0000
Corrected Log Koc .................................. : 2.2315
Estimated Koc: 170.4 L/kg <===========
OCWIN Program (v2.00) Results:
==============================
SMILES : S(=O)(=O)(O([Na]))CC(=O)OCCCCCCCCCCCCCC
CHEM : Acetic acid, sulfo-, 1-tetradecyl ester, sodium salt
MOL FOR: C16 H31 O5 S1 Na1
Koc may be sensitive to pH!
--------------------------- KOCWIN v2.00 Results ---------------------------
NOTE: METAL (Na, Li or K) HAS BEEN REMOVED TO ALLOW ESTIMATION via MCI!
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 10.455
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.0497
Fragment Correction(s):
1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970
1 Sulfonic acid (-S(=O)-OH) ............. : -2.0000
Corrected Log Koc .................................. : 2.7528
Estimated Koc: 565.9 L/kg <===========
Description of key information
The Koc for the two main constituents of the substance, C12 and C14 sulfoacetate was estimated using KOCWIN v2.00 (Molecular Connectivity Index method). The Koc for the C14 constituent (564.9 L/kg) was selected as a reasonable worse case for the substance. This compares to a value of 4.98 L/kg estimated using the experimental log Kow value of -0.3.
Key value for chemical safety assessment
- Koc at 20 °C:
- 565.9
Additional information
The Koc for the two main constituents of the substance, C12 and C14 sulfoacetate was estimated using KOCWIN v2.00 (Molecular Connectivity Index method). The Koc for the C14 constituent (564.9 L/kg) was selected as a reasonable worse case for the substance. This compares to a value of 4.98 L/kg estimated using the experimental log Kow value of -0.3.
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