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EC number: 248-983-7 | CAS number: 28348-53-0
- 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:
- 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 adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction: (Q)SAR method with established scientific validity
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR model
- GLP compliance:
- no
- Remarks:
- not relevant
- Type of method:
- other: QSAR model
- Media:
- other: QSAR model
- Radiolabelling:
- no
- Test temperature:
- QSAR model
- Analytical monitoring:
- no
- Type:
- Koc
- Value:
- 47.92 L/kg
- Remarks on result:
- other: Estimate from MCI
- Type:
- log Koc
- Value:
- 1.681 L/kg
- Remarks on result:
- other: Estimate from MCI
- Validity criteria fulfilled:
- yes
- Conclusions:
- KOCWIN predicts a Koc value of 47.92 L/kg (log Koc 1.6805)
The adsorption coefficient (Koc) was estimated using the KOCWIN v2.00 QSAR model available from the US EPA. The estimated adsorption coefficient was 47.92 L/kg (log Koc 1.6805)
The log of the adsorption coefficient (KOC) of sodium cumenesulphonate was estimated to be log KOC = 1.6805 which is equal to a KOC value of 47.92 using the KOCWIN v2.00 QSARmethod. - Executive summary:
The log of the adsorption coefficient (KOC) of sodium cumenesulphonate was estimated to be log KOC = 1.6805 which is equal to a KOC value of 47.92 using the KOCWIN v2.00 QSARmethod.
Reference
KOCWIN Program (v2.00) Results:
==============================
SMILES : O([Na])S(=O)(=O)c1ccc(cc1)C(C)C
CHEM : Benzenesulfonic acid, (1-methylethyl)-, sodium salt
MOL FOR: C9 H11 O3 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 ........... : 5.910
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.6805
Fragment Correction(s):
1 Sulfonic acid (-S(=O)-OH) ............. : -2.0000
Corrected Log Koc .................................. : 1.6805
Estimated Koc: 47.92 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : -1.50
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 0.0954
Fragment Correction(s):
1 Sulfonic acid (-S(=O)-OH) ............. : 0.0000
Corrected Log Koc .................................. : 0.0954
Estimated Koc: 1.246 L/kg <===========
Description of key information
The log of the adsorption coefficient (KOC) of sodium cumenesulphonate was estimated to be log KOC = 1.6805 which is equal to a KOC value of 47.92 using the KOCWIN v2.00 QSARmethod.
Key value for chemical safety assessment
- Koc at 20 °C:
- 47.92
Additional information
The log of the adsorption coefficient (KOC) of sodium cumenesulphonate was estimated to be log KOC = 1.6805 which is equal to a KOC value of 47.92 using the KOCWIN v2.00 QSARmethod.
KOCWIN Program (v2.00) Results:
==============================
SMILES : O([Na])S(=O)(=O)c1ccc(cc1)C(C)C
CHEM : Benzenesulfonic acid, (1-methylethyl)-, sodium salt
MOL FOR: C9 H11 O3 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 ........... : 5.910
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.6805
Fragment Correction(s):
1 Sulfonic acid (-S(=O)-OH) ............. : -2.0000
Corrected Log Koc .................................. : 1.6805
Estimated Koc: 47.92 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : -1.50
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 0.0954
Fragment Correction(s):
1 Sulfonic acid (-S(=O)-OH) ............. : 0.0000
Corrected Log Koc .................................. : 0.0954
Estimated Koc: 1.246 L/kg <=====
[LogKoc: 1.6805]
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