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EC number: 271-843-1 | CAS number: 68609-93-8
- 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:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction from a well-known and acknowledged tool. See below under ''attached background material section' for methodology and QPRF.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Principles of method if other than guideline:
- Since the test substance is an UVCB containing only ionic constituents, the Koc values were predicted using log Kow methodology of KOCWIN and using log D as a substitute of log Kow, which is pH sensitive. The log D values were generated using the software Chemicalise at environmentally relevant pH values 4, 7 and 9.
- Specific details on test material used for the study:
- Chemical name: 9-Octadecenoic acid (Z)-, sulfonated, potassium salts; CAS number: 68609-93-8; EC number: 271-843-1
Structural formula: A generic formula cannot be provided for this UVCB substance. The alkyl chain length of the sulfonated fatty acids range from C12-C22, however the major alkyl chain is C18.
Structure codes:
The Koc values were determined for the all constituents using the SMILES code as the input parameter:
SMILES Constituents/Carbon chain length Conc. Range
% (w/w)
CCCCCCCCC(C(O)CCCCCCCC(O)=O)S(O)(=O)=O Potassium oleic acid sulfonate monomers >=20 - <=35
CCCCCCCCC(C(O)CCCCCCCC(=O)OC(CCCCCCCC(O)=
O)C(CCCCCCCC)S(O)(=O)=O)S(O)(=O)=O Potassium oleic acid sulfonate dimers >=30 - <=45
CCCCCCCCC(C(O)CCCCCCCC(=O)OCC(CCCCCCCC
(=O)OC(CCCCCCCC(O)=O)C(CCCCCCCC)S(O)(=O)=O)
C(CCCCCCCC)S(O)(=O)=O)S(O)(=O)=O Potassium oleic acid sulfonate trimers >=20 - <=35
CCCCCCCC=CCCCCCCCCC(=O)O Fatty acids, C16-18 and C18-unsatd. >=0 - <12
OS(O)(=O)=O Potassium sulphate* >=0 - <4
* The inorganic compounds were not included in the training set. Therefore, inorganic compounds are outside the estimation domain.
The substance is considered to quickly dissociate into tthe respective organic acids and potassium counter-ions, both in the aqueous environment as wel as under physiological conditions. Hence, the SMILES codes for the respective organic acids without the potaassium ions were used for the predictions. - Computational methods:
- Since the test substance is an UVCB containing only ionic constituents, the Koc values were predicted usinglog Kow methodology of KOCWIN and using log D as a substitute of log Kow, which is pH sensitive. Using SMILES as the input parameter, the log D values were generated using the software Chemicalise at environmentally relevant pH values 4, 7 and 9.
- Key result
- Phase system:
- other: Estimated
- Type:
- other: Koc (overall range)
- Remarks:
- at pH, 4, 7 and 9
- Value:
- >= 0.11 - <= 8 463 L/kg
- Remarks on result:
- other: log Koc: -0.97 to 3.93 (negligible to strong adsorption)
- Remarks:
- log Kow/log D based estimation
- Key result
- Phase system:
- other: Estimated
- Type:
- other: Koc range
- Value:
- >= 7.85 - <= 8 463 L/kg
- pH:
- 4
- Remarks on result:
- other: log koc: 0.89-3.93 (negligible to strong adsorption)
- Remarks:
- Log Kow/Log D-based estimation
- Key result
- Phase system:
- other: Estimated
- Type:
- other: Koc range
- Value:
- >= 0.44 - <= 646.8 L/kg
- pH:
- 7
- Remarks on result:
- other: log Koc: -0.36 to 2.81 (negligible to moderate adsorption)
- Remarks:
- log Kow/log D based estimation
- Key result
- Phase system:
- other: Estimated
- Type:
- other: Koc range
- Value:
- >= 0.11 - <= 111.4 L/kg
- pH:
- 9
- Remarks on result:
- other: log Koc:-0.97 to 2.05 ((negligible to low adsorption)
- Remarks:
- log Kow/log D based estimation
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- Using the log D-based method of KOCWIN v.2.01 (EPI Suite v.4.11), the Koc values for the different constituents were predicted to range from 0.11 to 8463 L/kg at environmental relevant pH 4-9.
- Executive summary:
The soil adsorption and desorption potential (Koc) of the test substance, was estimated using the Log Kow of the KOCWIN v 2.01 program (EPISuite v 4.11).Since the test substance is an UVCB containing only ionic constituents, the Koc values were predicted individually, usinglog Kow-based methodology of KOCWIN andl og D (distribution coefficient) as a substitute of log Kow, which is pH sensitive and more appropriate for ionic substances.The log D values were generated at environmentally relevant pH values 4, 7 and 9 via Chemicalise. Thereafter, using the corresponding organic acid SMILES codes as the input parameter and log D values from Chemicalise, the Koc values were predicted for the individual constituents via KOCWIN v2.01 program. The Koc values for the different constituents were predicted to range from 0.11 to 8463 L/kg (log Koc: -0.97 to 3.93) at environmental relevant pH 4-9(US EPA, 2019). Based on the Koc values and as per US EPA criteria, the constituents 1 (monomer) and 2 (dimers) present at 50-80% are likely to have a low to moderate adsorption potential (log Koc: -0.97 to 2.39), while the trimers (constituent 3) and the long chain fatty acid (constituent 4) which are present at 20-47%, can be expected to have moderate to strong adsorption potential ( log Koc: 2.031 to 3.93. As not all constituents were within the descriptor domain criteria, the accuracy of the predictions was considered to be low to moderate. However, theuncertainty in the accuracy of the koc predictions can be overall considered to be lowered given that the predictions are in the same range as the expected trend for strong acids and anions (Franco and Trapp, 2008). Therefore, based on the above information and given the anionic nature of the test substance which are known to have lower adsorption to the soil or sediment due to repulsive electric interactions, the overall test substance is expected to have a low to moderatesorption potentialto soil / sediment.
Reference
Predicted value (model result):
Table 1: KOC predictions: Log Kow-based method
Constituent | Concentration range | SMILES_without charge | Molecular Weight | PKa (multiprotic substance) | Log D | KOCWIN v.2.01: KOC (log log Kow) using log D | log Koc | Domain evaluation |
Potassium oleic acid sulfonate monomers | >=20 - <=35 % (w/w) | CCCCCCCCC(C(O)CCCCCCCC(O)=O)S(O)(=O)=O | 380.54 | Pka1 = -0.44 | pH 4: 2.08 | 7.85 | 0.89 | MW (ID), Log D (ID) Structural fragment (ID) - 1 fragment (Aliphatic Alcohol (-C-OH)) and organic acids (-CO-OH) |
380.54 | PKa2 = 4.62 | pH 7:-0.19 | 0.44 | -0.36 | MW (ID), Log D (ID) Structural fragment (ID) - 1 fragment (Aliphatic Alcohol (-C-OH)) and organic acids (-CO-OH) |
|||
380.54 | PKa3 = 14.34 | pH 9: -1.3 | 0.11 | -0.97 | MW (ID), Log D (ID) Structural fragment (ID) - 1 fragment (Aliphatic Alcohol (-C-OH)) and organic acids (-CO-OH) |
|||
Potassium oleic acid sulfonate dimers | >=30 - <=45 % (w/w) | CCCCCCCCC(C(O)CCCCCCCC(=O)OC(CCCCCCCC(O)=O)C(CCCCCCCC)S(O)(=O)=O)S(O)(=O)=O | 743.07 | Pka1 = -0.16/-0.76 | pH 4: 4.9 | 244.49 | 2.39 | MW (OD), Log D (ID) Structural fragment (OD) - 1 fragments (Aliphatic Alcohol (-C-OH)), 1 fragment (Ester((-C-CO-O-C-) or (HCO-O-C)) and 2 fragments organic acids (-CO-OH) |
743.07 | PKa2 = 4.62 | pH 7: 2.65 | 13.95 | 1.14 | MW (OD), Log D (ID) Structural fragment (OD) - 1 fragments (Aliphatic Alcohol (-C-OH)), 1 fragment (Ester((-C-CO-O-C-) or (HCO-O-C)) and 2 fragments organic acids (-CO-OH) |
|||
743.07 | PKa3 = 14.34 | pH 9: 1.53 | 3.35 | 0.52 | MW (OD), Log D (ID) Structural fragment (OD) - 1 fragments (Aliphatic Alcohol (-C-OH)), 1 fragment (Ester((-C-CO-O-C-) or (HCO-O-C)) and 2 fragments organic acids (-CO-OH) |
|||
Potassium oleic acid sulfonate trimers | >=20 - <=35 % (w/w) | CCCCCCCCC(C(O)CCCCCCCC(=O)OCC(CCCCCCCC(=O)OC(CCCCCCCC(O)=O)C(CCCCCCCC)S(O)(=O)=O)C(CCCCCCCC)S(O)(=O)=O)S(O)(=O)=O | 1119.63 | Pka1 = -0.44/0.22/-0.94 | pH 4: 7.8 | 8463.00 | 3.93 | MW (OD), Log D (ID) Structural fragment (OD) - 1 fragment (Aliphatic Alcohol (-C-OH)), 2 fragments (Ester((-C-CO-O-C-) or (HCO-O-C)) and 3 fragments (organic acids (-CO-OH)) |
1119.63 | PKa2 = 4.62 | pH 7: 5.53 | 469.80 | 2.67 | MW (OD), Log D (ID) Structural fragment (OD) - 1 fragment (Aliphatic Alcohol (-C-OH)), 2 fragments (Ester((-C-CO-O-C-) or (HCO-O-C)) and 3 fragments (organic acids (-CO-OH)) |
|||
1119.63 | PKa3 = 14.34 | pH 9: 4.4 | 111.40 | 2.05 | MW (OD), Log D (ID) Structural fragment (OD) - 1 fragment (Aliphatic Alcohol (-C-OH)), 2 fragments (Ester((-C-CO-O-C-) or (HCO-O-C)) and 3 fragments (organic acids (-CO-OH)) |
|||
Fatty acids, C16-18 and C18-unsatd. | >=0 - <12 % (w/w) | CCCCCCCC=CCCCCCCCCC(=O)O | 282.47 | pH 4: 6.74 | 7653.00 | 3.88 | MW (ID), Log D (ID) Structural fragment (ID) – 1 fragment (organic acid (-CO-OH)) |
|
282.47 | PKa2 = 5.02 | pH 7: 4.8 | 646.80 | 2.81 | MW (ID), Log D (ID) Structural fragment (ID) – 1 fragment (organic acid (-CO-OH)) |
|||
282.47 | pH 9: 3.39 | 107.40 | 2.03 | MW (ID), Log D (ID) Structural fragment (ID) – 1 fragment (organic acid (-CO-OH)) |
Koc prediction results:
Details on result | ||||||||
pH: 4 | pH: 7 | pH: 9 | ||||||
SMILES : CCCCCCCCC(C(O)CCCCCCCC(=O)(O))S(O)(=O)=O | SMILES : CCCCCCCCC(C(O)CCCCCCCC(=O)(O))S(O)(=O)=O | SMILES : CCCCCCCCC(C(O)CCCCCCCC(=O)(O))S(O)(=O)=O | ||||||
CHEM : | CHEM : | CHEM : | ||||||
MOL FOR: C18 H36 O6 S1 | MOL FOR: C18 H36 O6 S1 | MOL FOR: C18 H36 O6 S1 | ||||||
Koc may be sensitive to pH! | Koc may be sensitive to pH! | Koc may be sensitive to pH! | ||||||
--------------------------- KOCWIN v2.01 Results --------------------------- | --------------------------- KOCWIN v2.01 Results --------------------------- | --------------------------- KOCWIN v2.01 Results --------------------------- | ||||||
Koc Estimate from MCI: | Koc Estimate from MCI: | Koc Estimate from MCI: | ||||||
--------------------- | --------------------- | --------------------- | ||||||
First Order Molecular Connectivity Index ........... : 11.786 | First Order Molecular Connectivity Index ........... : 11.786 | First Order Molecular Connectivity Index ........... : 11.786 | ||||||
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.7438 | Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.7438 | Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.7438 | ||||||
Fragment Correction(s): | Fragment Correction(s): | Fragment Correction(s): | ||||||
* Organic Acid (-CO-OH) ............... : -1.6249 | * Organic Acid (-CO-OH) ............... : -1.6249 | * Organic Acid (-CO-OH) ............... : -1.6249 | ||||||
1 Aliphatic Alcohol (-C-OH) ........... : -1.3179 | 1 Aliphatic Alcohol (-C-OH) ........... : -1.3179 | 1 Aliphatic Alcohol (-C-OH) ........... : -1.3179 | ||||||
1 Sulfonic acid (-S(=O)-OH) ............. : -2.0000 | 1 Sulfonic acid (-S(=O)-OH) ............. : -2.0000 | 1 Sulfonic acid (-S(=O)-OH) ............. : -2.0000 | ||||||
Corrected Log Koc .................................. : 1.8010 | Corrected Log Koc .................................. : 1.8010 | Corrected Log Koc .................................. : 1.8010 | ||||||
Estimated Koc: 63.24 L/kg <=========== | Estimated Koc: 63.24 L/kg <=========== | Estimated Koc: 63.24 L/kg <=========== | ||||||
Koc Estimate from Log Kow: | Koc Estimate from Log Kow: | Koc Estimate from Log Kow: | ||||||
------------------------- | ------------------------- | ------------------------- | ||||||
Log Kow (User entered ) ......................... : 2.08 | Log Kow | ID | Log Kow (User entered ) ......................... : -0.19 | Log Kow | ID | Log Kow (User entered ) ......................... : -1.30 | Log Kow | ID |
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 2.0756 | Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 0.8200 | Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 0.2060 | ||||||
Fragment Correction(s): | Fragment Correction(s): | Fragment Correction(s): | ||||||
* Organic Acid (-CO-OH) ............... : -0.7694 | * Organic Acid (-CO-OH) ............... : -0.7694 | * Organic Acid (-CO-OH) ............... : -0.7694 | ||||||
1 Aliphatic Alcohol (-C-OH) ........... : -0.4114 | 1 Aliphatic Alcohol (-C-OH) ........... : -0.4114 | 1 Aliphatic Alcohol (-C-OH) ........... : -0.4114 | ||||||
1 Sulfonic acid (-S(=O)-OH) ............. : 0.0000 | 1 Sulfonic acid (-S(=O)-OH) ............. : 0.0000 | 1 Sulfonic acid (-S(=O)-OH) ............. : 0.0000 | ||||||
Corrected Log Koc .................................. : 0.8948 | Corrected Log Koc .................................. : -0.3608 | Corrected Log Koc .................................. : -0.9748 | ||||||
Estimated Koc: 7.849 L/kg <=========== | Estimated Koc: 0.4357 L/kg <=========== | Estimated Koc: 0.106 L/kg <=========== | ||||||
******************************************************************** | ******************************************************************** | ******************************************************************** | ||||||
* NOTE: * | * NOTE: * | * NOTE: * | ||||||
* The Koc of this structure may be sensitive to pH! The estimated * | * The Koc of this structure may be sensitive to pH! The estimated * | * The Koc of this structure may be sensitive to pH! The estimated * | ||||||
* Koc represents a best-fit to the majority of experimental values * | * Koc represents a best-fit to the majority of experimental values * | * Koc represents a best-fit to the majority of experimental values * | ||||||
* however, the Koc may vary significantly with pH. * | * however, the Koc may vary significantly with pH. * | * however, the Koc may vary significantly with pH. * | ||||||
******************************************************************** | ******************************************************************** | ******************************************************************** | ||||||
SMILES : CCCCCCCCC(C(O)CCCCCCCC(=O)OC(CCCCCCCC(=O)(O))C(CCCCCCCC)S(O)(=O)=O)S( | SMILES : CCCCCCCCC(C(O)CCCCCCCC(=O)OC(CCCCCCCC(=O)(O))C(CCCCCCCC)S(O)(=O)=O)S( | SMILES : CCCCCCCCC(C(O)CCCCCCCC(=O)OC(CCCCCCCC(=O)(O))C(CCCCCCCC)S(O)(=O)=O)S( | ||||||
O)(=O)=O | O)(=O)=O | O)(=O)=O | ||||||
CHEM : | CHEM : | CHEM : | ||||||
Koc may be sensitive to pH! | Koc may be sensitive to pH! | Koc may be sensitive to pH! | ||||||
MOL WT : 743.07 | MOL WT : 743.07 | MOL WT : 743.07 | ||||||
--------------------------- KOCWIN v2.01 Results --------------------------- | --------------------------- KOCWIN v2.01 Results --------------------------- | --------------------------- KOCWIN v2.01 Results --------------------------- | ||||||
Koc Estimate from MCI: | Koc Estimate from MCI: | Koc Estimate from MCI: | ||||||
--------------------- | --------------------- | --------------------- | ||||||
First Order Molecular Connectivity Index ........... : 23.234 | First Order Molecular Connectivity Index ........... : 23.234 | First Order Molecular Connectivity Index ........... : 23.234 | ||||||
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 12.7115 | Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 12.7115 | Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 12.7115 | ||||||
Fragment Correction(s): | Fragment Correction(s): | Fragment Correction(s): | ||||||
* Organic Acid (-CO-OH) ............... : -1.6249 | * Organic Acid (-CO-OH) ............... : -1.6249 | * Organic Acid (-CO-OH) ............... : -1.6249 | ||||||
1 Aliphatic Alcohol (-C-OH) ........... : -1.3179 | 1 Aliphatic Alcohol (-C-OH) ........... : -1.3179 | 1 Aliphatic Alcohol (-C-OH) ........... : -1.3179 | ||||||
1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970 | 1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970 | 1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970 | ||||||
1 Sulfonic acid (-S(=O)-OH) ............. : -2.0000 | 1 Sulfonic acid (-S(=O)-OH) ............. : -2.0000 | 1 Sulfonic acid (-S(=O)-OH) ............. : -2.0000 | ||||||
Corrected Log Koc .................................. : 6.4717 | Corrected Log Koc .................................. : 6.4717 | Corrected Log Koc .................................. : 6.4717 | ||||||
Estimated Koc: 2.963e+006 L/kg <=========== | Estimated Koc: 2.963e+006 L/kg <=========== | Estimated Koc: 2.963e+006 L/kg <=========== | ||||||
Koc Estimate from Log Kow: | Koc Estimate from Log Kow: | Koc Estimate from Log Kow: | ||||||
------------------------- | ------------------------- | ------------------------- | ||||||
Log Kow (User entered ) ......................... : 4.90 | Log Kow | ID | Log Kow (User entered ) ......................... : 2.65 | Log Kow | ID | Log Kow (User entered ) ......................... : 1.53 | Log Kow | ID |
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.6354 | Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 2.3909 | Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 1.7714 | ||||||
Fragment Correction(s): | Fragment Correction(s): | Fragment Correction(s): | ||||||
* Organic Acid (-CO-OH) ............... : -0.7694 | * Organic Acid (-CO-OH) ............... : -0.7694 | * Organic Acid (-CO-OH) ............... : -0.7694 | ||||||
1 Aliphatic Alcohol (-C-OH) ........... : -0.4114 | 1 Aliphatic Alcohol (-C-OH) ........... : -0.4114 | 1 Aliphatic Alcohol (-C-OH) ........... : -0.4114 | ||||||
1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.0656 | 1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.0656 | 1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.0656 | ||||||
1 Sulfonic acid (-S(=O)-OH) ............. : 0.0000 | 1 Sulfonic acid (-S(=O)-OH) ............. : 0.0000 | 1 Sulfonic acid (-S(=O)-OH) ............. : 0.0000 | ||||||
Corrected Log Koc .................................. : 2.3890 | Corrected Log Koc .................................. : 1.1445 | Corrected Log Koc .................................. : 0.5250 | ||||||
Estimated Koc: 244.9 L/kg <=========== | Estimated Koc: 13.95 L/kg <=========== | Estimated Koc: 3.349 L/kg <=========== | ||||||
******************************************************************** | ******************************************************************** | ******************************************************************** | ||||||
* NOTE: * | * NOTE: * | * NOTE: * | ||||||
* The Koc of this structure may be sensitive to pH! The estimated * | * The Koc of this structure may be sensitive to pH! The estimated * | * The Koc of this structure may be sensitive to pH! The estimated * | ||||||
* Koc represents a best-fit to the majority of experimental values * | * Koc represents a best-fit to the majority of experimental values * | * Koc represents a best-fit to the majority of experimental values * | ||||||
* however, the Koc may vary significantly with pH. * | * however, the Koc may vary significantly with pH. * | * however, the Koc may vary significantly with pH. * | ||||||
******************************************************************** | ******************************************************************** | ******************************************************************** | ||||||
SMILES : CCCCCCCCC(C(O)CCCCCCCC(=O)OCC(CCCCCCCC(=O)OC(CCCCCCCC(=O)(O))C(CCCCCC | SMILES : CCCCCCCCC(C(O)CCCCCCCC(=O)OCC(CCCCCCCC(=O)OC(CCCCCCCC(=O)(O))C(CCCCCC | SMILES : CCCCCCCCC(C(O)CCCCCCCC(=O)OCC(CCCCCCCC(=O)OC(CCCCCCCC(=O)(O))C(CCCCCC | ||||||
CC)S(O)(=O)=O)C(CCCCCCCC)S(O)(=O)=O)S(O)(=O)=O | CC)S(O)(=O)=O)C(CCCCCCCC)S(O)(=O)=O)S(O)(=O)=O | CC)S(O)(=O)=O)C(CCCCCCCC)S(O)(=O)=O)S(O)(=O)=O | ||||||
CHEM : | CHEM : | CHEM : | ||||||
Koc may be sensitive to pH! | Koc may be sensitive to pH! | Koc may be sensitive to pH! | ||||||
MOL WT : 1119.63 | MOL WT : 1119.63 | MOL WT : 1119.63 | ||||||
--------------------------- KOCWIN v2.01 Results --------------------------- | --------------------------- KOCWIN v2.01 Results --------------------------- | --------------------------- KOCWIN v2.01 Results --------------------------- | ||||||
Koc Estimate from MCI: | Koc Estimate from MCI: | Koc Estimate from MCI: | ||||||
--------------------- | --------------------- | --------------------- | ||||||
First Order Molecular Connectivity Index ........... : 35.181 | First Order Molecular Connectivity Index ........... : 35.181 | First Order Molecular Connectivity Index ........... : 35.181 | ||||||
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 18.9398 | Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 18.9398 | Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 18.9398 | ||||||
Fragment Correction(s): | Fragment Correction(s): | Fragment Correction(s): | ||||||
* Organic Acid (-CO-OH) ............... : -1.6249 | * Organic Acid (-CO-OH) ............... : -1.6249 | * Organic Acid (-CO-OH) ............... : -1.6249 | ||||||
1 Aliphatic Alcohol (-C-OH) ........... : -1.3179 | 1 Aliphatic Alcohol (-C-OH) ........... : -1.3179 | 1 Aliphatic Alcohol (-C-OH) ........... : -1.3179 | ||||||
2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939 | 2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939 | 2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939 | ||||||
1 Sulfonic acid (-S(=O)-OH) ............. : -2.0000 | 1 Sulfonic acid (-S(=O)-OH) ............. : -2.0000 | 1 Sulfonic acid (-S(=O)-OH) ............. : -2.0000 | ||||||
Corrected Log Koc .................................. : 11.4031 | Corrected Log Koc .................................. : 11.4031 | Corrected Log Koc .................................. : 11.4031 | ||||||
Estimated Koc: 1e+010 L/kg <=========== | Estimated Koc: 1e+010 L/kg <=========== | Estimated Koc: 1e+010 L/kg <=========== | ||||||
Koc Estimate from Log Kow: | Koc Estimate from Log Kow: | Koc Estimate from Log Kow: | ||||||
------------------------- | ------------------------- | ------------------------- | ||||||
Log Kow (User entered ) ......................... : 7.80 | Log Kow | ID | Log Kow (User entered ) ......................... : 5.53 | Log Kow | ID | Log Kow (User entered ) ......................... : 4.40 | Log Kow | ID |
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 5.2395 | Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.9839 | Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.3589 | ||||||
Fragment Correction(s): | Fragment Correction(s): | Fragment Correction(s): | ||||||
* Organic Acid (-CO-OH) ............... : -0.7694 | * Organic Acid (-CO-OH) ............... : -0.7694 | * Organic Acid (-CO-OH) ............... : -0.7694 | ||||||
1 Aliphatic Alcohol (-C-OH) ........... : -0.4114 | 1 Aliphatic Alcohol (-C-OH) ........... : -0.4114 | 1 Aliphatic Alcohol (-C-OH) ........... : -0.4114 | ||||||
2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.1312 | 2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.1312 | 2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.1312 | ||||||
1 Sulfonic acid (-S(=O)-OH) ............. : 0.0000 | 1 Sulfonic acid (-S(=O)-OH) ............. : 0.0000 | 1 Sulfonic acid (-S(=O)-OH) ............. : 0.0000 | ||||||
Corrected Log Koc .................................. : 3.9275 | Corrected Log Koc .................................. : 2.6719 | Corrected Log Koc .................................. : 2.0469 | ||||||
Estimated Koc: 8463 L/kg <=========== | Estimated Koc: 469.8 L/kg <=========== | Estimated Koc: 111.4 L/kg <=========== | ||||||
******************************************************************** | ******************************************************************** | ******************************************************************** | ||||||
* NOTE: * | * NOTE: * | * NOTE: * | ||||||
* The Koc of this structure may be sensitive to pH! The estimated * | * The Koc of this structure may be sensitive to pH! The estimated * | * The Koc of this structure may be sensitive to pH! The estimated * | ||||||
* Koc represents a best-fit to the majority of experimental values * | * Koc represents a best-fit to the majority of experimental values * | * Koc represents a best-fit to the majority of experimental values * | ||||||
* however, the Koc may vary significantly with pH. * | * however, the Koc may vary significantly with pH. * | * however, the Koc may vary significantly with pH. * | ||||||
******************************************************************** | ******************************************************************** | ******************************************************************** | ||||||
SMILES : CCCCCCCC=CCCCCCCCCC(=O)O | SMILES : CCCCCCCC=CCCCCCCCCC(=O)O | SMILES : CCCCCCCC=CCCCCCCCCC(=O)O | ||||||
CHEM : | CHEM : | CHEM : | ||||||
MOL FOR: C18 H34 O2 | MOL FOR: C18 H34 O2 | MOL FOR: C18 H34 O2 | ||||||
Koc may be sensitive to pH! | Koc may be sensitive to pH! | Koc may be sensitive to pH! | ||||||
--------------------------- KOCWIN v2.01 Results --------------------------- | --------------------------- KOCWIN v2.01 Results --------------------------- | --------------------------- KOCWIN v2.01 Results --------------------------- | ||||||
Koc Estimate from MCI: | Koc Estimate from MCI: | Koc Estimate from MCI: | ||||||
--------------------- | --------------------- | --------------------- | ||||||
First Order Molecular Connectivity Index ........... : 9.770 | First Order Molecular Connectivity Index ........... : 9.770 | First Order Molecular Connectivity Index ........... : 9.770 | ||||||
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.6929 | Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.6929 | Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.6929 | ||||||
Fragment Correction(s): | Fragment Correction(s): | Fragment Correction(s): | ||||||
* Organic Acid (-CO-OH) ............... : -1.6249 | * Organic Acid (-CO-OH) ............... : -1.6249 | * Organic Acid (-CO-OH) ............... : -1.6249 | ||||||
Corrected Log Koc .................................. : 4.0681 | Corrected Log Koc .................................. : 4.0681 | Corrected Log Koc .................................. : 4.0681 | ||||||
Estimated Koc: 1.17e+004 L/kg <=========== | Estimated Koc: 1.17e+004 L/kg <=========== | Estimated Koc: 1.17e+004 L/kg <=========== | ||||||
Koc Estimate from Log Kow: | Koc Estimate from Log Kow: | Koc Estimate from Log Kow: | ||||||
------------------------- | ------------------------- | ------------------------- | ||||||
Log Kow (User entered ) ......................... : 6.74 | Log Kow | ID | Log Kow (User entered ) ......................... : 4.80 | Log Kow | ID | Log Kow (User entered ) ......................... : 3.39 | Log Kow | ID |
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 4.6532 | Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.5801 | Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 2.8002 | ||||||
Fragment Correction(s): | Fragment Correction(s): | Fragment Correction(s): | ||||||
* Organic Acid (-CO-OH) ............... : -0.7694 | * Organic Acid (-CO-OH) ............... : -0.7694 | * Organic Acid (-CO-OH) ............... : -0.7694 | ||||||
Corrected Log Koc .................................. : 3.8838 | Corrected Log Koc .................................. : 2.8108 | Corrected Log Koc .................................. : 2.0308 | ||||||
Estimated Koc: 7653 L/kg <=========== | Estimated Koc: 646.8 L/kg <=========== | Estimated Koc: 107.4 L/kg <=========== | ||||||
Description of key information
Key value for chemical safety assessment
- Koc at 20 °C:
- 646.8
Additional information
The soil adsorption and desorption potential (Koc) of the test substance, was estimated using the Log Kow of the KOCWIN v 2.01 program (EPISuite v 4.11).Since the test substance is an UVCB containing only ionic constituents, the Koc values were predicted individually, usinglog Kow-based methodology of KOCWIN andl og D (distribution coefficient) as a substitute of log Kow, which is pH sensitive and more appropriate for ionic substances.The log D values were generated at environmentally relevant pH values 4, 7 and 9 via Chemicalise. Thereafter, using the corresponding organic acid SMILES codes as the input parameter and log D values from Chemicalise, the Koc values were predicted for the individual constituents via KOCWIN v2.01 program. The Koc values for the different constituents were predicted to range from 0.11 to 8463 L/kg (log Koc: -0.97 to 3.93) at environmental relevant pH 4-9 (US EPA, 2019). Based on the Koc values and as per US EPA criteria, the constituents 1 (monomer) and 2 (dimers) present at 50-80% are likely to have a low to moderate adsorption potential (log Koc: -0.97 to 2.39), while the trimers (constituent 3) and the long chain fatty acid (constituent 4) which are present at 20-47%, can be expected to have moderate to strong adsorption potential (log Koc: 2.031 to 3.93). As not all constituents were within the descriptor domain criteria, the accuracy of the predictions was considered to be low to moderate. However, the uncertainty in the accuracy of the koc predictions can be overall considered to be lowered given that the predictions are in the same range as the expected trend for strong acids and anions (Franco and Trapp, 2008). Therefore, based on the above information and given the anionic nature of the test substance which are known to have lower adsorption to the soil or sediment due to repulsive electric interactions, the overall test substance is expected to have a low to moderate sorption potential to soil / sediment.
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