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EC number: 947-360-3 | CAS number: -
Environmental fate & pathways
Adsorption / desorption
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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:
- See below under 'Overall remarks, attachments' for applicability domain.
- 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 a UVCB with similar constituents varying mainly in carbon chain lengths, the Koc values were estimated for the individual components using the MCI (Molecular Connectivity Index) approach of the KOCWIN v2.00 program followed by the determination of an overall weighted-average value using the mole fractions of all the individual components.
- Specific details on test material used for the study:
- Input data for the model: Representative SMILES of the individual constituents:
1. Fatty alcohol: CCCCCCCCCCCCO
2. Sodium phosphate: O=P([O-])([O-])[O-].[Na+].[Na+].[Na+]
3. Sodium dodecyl phosphate: CCCCCCCCCCCCOP(=O)([O-])[O-].[Na+].[Na+]
4. Sodium tetradecyl phosphate: CCCCCCCCCCCCCCOP(=O)([O-])[O-].[Na+].[Na+]
5. Sodium hexadecyl phosphate: CCCCCCCCCCCCCCCCOP(=O)([O-])[O-].[Na+].[Na+]
6. Sodium octadecyl phosphate: CCCCCCCCCCCCCCCCCCOP(=O)([O-])[O-].[Na+].[Na+]
7. Sodium didodecyl phosphate: C(CCCCCCCCCCC)OP(=O)(OCCCCCCCCCCCC)[O-].[Na+]
8. Sodium dodecyl tetradecyl phosphate: C(CCCCCCCCCCC)OP(=O)(OCCCCCCCCCCCCCC)[O-].[Na+]
9. Sodium ditetradecyl phosphate: C(CCCCCCCCCCCCC)OP(=O)(OCCCCCCCCCCCCCC)[O-].[Na+]
10. Sodium dodecyl hexadecyl phosphate: C(CCCCCCCCCCC)OP(=O)(OCCCCCCCCCCCCCCCC)[O-].[Na+]
11. Sodium dodecyl octadecyl phosphate: C(CCCCCCCCCCC)OP(=O)(OCCCCCCCCCCCCCCCCCC)[O-].[Na+]
12. Sodium hexadecyl tetradecyl phosphate: C(CCCCCCCCCCCCC)OP(=O)(OCCCCCCCCCCCCCCCC)[O-].[Na+]
13. Trialkyl phosphate: C(CCCCCCCCCCCCC)OP(=O)(OCCCCCCCCCCCC)OCCCCCCCCCCCC
See section 1.2 for composition details. - Computational methods:
- Since the test substance is an UVCB with several constituents varying mainly in carbon chain lengths, the Koc values were estimated for the individual components using the MCI (Molecular Connectivity Index) approach of the KOCWIN v2.00 program followed by an determination of an overall weighted-average value using the mole fractions of all the individual components.
MCI based methodology:
PCKOCWIN (version 1) estimated Koc solely with a QSAR utilizing First Order Molecular Connectivity Index (MCI). This QSAR estimation methodology is described completely in a journal article (Meylan et al, 1992) and in a report prepared for the EPA (SRC, 1991). PCKOCWIN (version 2) utilizes the same methodology, but the QSAR has been re-regressed using a larger database of experimental Koc values that includes many new chemicals and structure types.
Reference: Meylan, W., P.H. Howard and R.S. Boethling, "Molecular Topology/Fragment Contribution Method for Predicting Soil Sorption Coefficients", Environ. Sci. Technol. 26: 1560-7 (1992).
Validity of model
1. Defined endpoint: log Koc – soil adsorption coefficient of organic compounds.
2. Unambiguous algorithm:
log Koc = 0.5213 MCI + 0.60 + ΣPfN
MCI – molecular connectivity index, ΣPfN - summation of the products of all applicable correction factor coefficients available in the data set multiplied by the number of times (N) that factor is counted for the structure.
3. Applicability domain: Currently, there is no universally accepted definition of model domain. The training set of the model contains diverse molecules, so that the fragment library is abundant. It is however possible that a compound has functional groups or other structural features that are not represented in the training set and for which no fragment coefficients were developed. Additionally, there can be more instances of a given fragment than the maximum for all training set compounds. These points should be taken into consideration while interpreting test results.
Molecular weight limits of the training set: 32-665 g/mol
Log Kow limits: -2.11-9.10
4. Appropriate measures of goodness of fit, robustness and predictivity: for the statistics, training data set has been split up into two subsets: the one containing non-polar substances with no fragments subjected to corrections (i.e. those with ΣPfN = 0) and the one containing the remaining ones. For the non-polar set: N = 69 compounds, correlation coefficient R2= 0.967, standard deviation sd = 0.247 and average deviation ad = 0.199. For the second set: N = 447 compounds, correlation coefficient R2= 0.9, standard deviation sd = 0.34 and average deviation ad = 0.273. For the external validation data set: N = 158 compounds, correlation coefficient R2= 0.85, standard deviation sd = 0.583 and average deviation ad = 0.459. For the 516 compounds in the training set, 93% are within 0.6 log units and 100% within 1 log unit. For the accuracry graphs, please refer to the PDF under 'attached background material'.
5. Mechanistic interpretation if possible: The methodology and relationship between the first order molecular connectivity index (MCI) and adsorption coefficient is outlined in the reference paper: Meylan, W., P.H. Howard and R.S. Boethling, "Molecular Topology/Fragment Contribution Method for Predicting Soil Sorption Coefficients", Environ. Sci. Technol. 26: 1560-7 (1992). MCI was initially successfully used to predict soil sorption coefficients for non-polar organics, and the developed new estimation method based on MCI and series of statistically derived fragment contribution factors made it useful also for the polar ones.
- Key result
- Type:
- log Koc
- Value:
- ca. 2.75 dimensionless
- Remarks on result:
- other: weighted average estimation using MCI method of KOCWIN v.2.00
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- Using the MCI (Molecular Connectivity Index) approach of the KOCWIN v2.00 program (EPIWEB v4.0), the weighted average log Koc of the test substance were calculated at 2.75
- Executive summary:
The soil adsorption coefficient (Koc) value for the test substance, mono- and di- C12 -18 PSE, Na+, was estimated using the MCI (Molecular Connectivity Index) approach of the KOCWIN v2.00 program (EPISuite v4.1). Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, the Koc values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components. SMILES codes were used as the input parameter for the log Koc estimations for the individual constituents. The estimated log Koc of the individual constituents ranged from 2.63 to 10.14 and the weighted average log Koc values of the test substance was calculated at 2.75 (US EPA, 2017). This indicates a moderate potential for adsorption to organic matter (White, 2009). The evaluation of the domain applicability indicated that the estimates for all the constituents are reliable and accurate.
Reference
Details on results:
| Constituents | SMILES | Molecular weight (Mi, g/mol) | Mole fraction Xi | Log Koc (MCI method) | Log Koc * xi | Domain evaluation |
| Fatty alcohol | CCCCCCCCCCCCO | 197.87 | 0.183074 | 2.63 | 0.4815 | ID |
| sodium phosphate | O=P([O-])([O-])[O-].[Na+].[Na+].[Na+] | 163.94 | 0.003568 | 0.00 | 0.0000 | ID |
| sodium dodecyl phosphate | CCCCCCCCCCCCOP(=O)([O-])[O-].[Na+].[Na+] | 310.28 | 0.134554 | 3.30 | 0.4440 | ID |
| sodium tetradecyl phosphate | CCCCCCCCCCCCCCOP(=O)([O-])[O-].[Na+].[Na+] | 338.33 | 0.044570 | 3.83 | 0.1707 | ID |
| sodium hexadecyl phosphate | CCCCCCCCCCCCCCCCOP(=O)([O-])[O-].[Na+].[Na+] | 366.38 | 0.020401 | 4.35 | 0.0887 | ID |
| sodium octadecyl phosphate | CCCCCCCCCCCCCCCCCCOP(=O)([O-])[O-].[Na+].[Na+] | 394.44 | 0.022795 | 4.87 | 0.1110 | ID |
| sodium didodecyl phosphate | C(CCCCCCCCCCC)OP(=O)(OCCCCCCCCCCCC)[O-].[Na+] | 456.61 | 0.103153 | 6.47 | 0.6674 | ID |
| sodium dodecyl tetradecyl phosphate | C(CCCCCCCCCCC)OP(=O)(OCCCCCCCCCCCCCC)[O-].[Na+] | 484.67 | 0.051228 | 6.99 | 0.3581 | ID |
| sodium ditetradecyl phosphate | C(CCCCCCCCCCCCC)OP(=O)(OCCCCCCCCCCCCCC)[O-].[Na+] | 512.72 | 0.005768 | 7.50 | 0.0433 | ID |
| sodium dodecyl hexadecyl phosphate | C(CCCCCCCCCCC)OP(=O)(OCCCCCCCCCCCCCCCC)[O-].[Na+] | 512.72 | 0.005768 | 7.50 | 0.0433 | ID |
| sodium dodecyl octadecyl phosphate | C(CCCCCCCCCCC)OP(=O)(OCCCCCCCCCCCCCCCCCC)[O-].[Na+] | 540.77 | 0.001042 | 8.03 | 0.0084 | ID |
| sodium hexadecyl tetradecyl phosphat | C(CCCCCCCCCCCCC)OP(=O)(OCCCCCCCCCCCCCCCC)[O-].[Na+] | 540.77 | 0.001042 | 8.03 | 0.0084 | ID |
| Trialkyl phosphate | C(CCCCCCCCCCCCC)OP(=O)(OCCCCCCCCCCCC)OCCCCCCCCCCCC | 637.58 | 0.032180 | 10.14 | 0.3263 | ID |
| Water | 18.02 | 0.390858 | 0.00 | 0.0000 | ID | |
| 2.75 | ||||||
| *Na+ ions are removed for estimation via MCI | ||||||
ID = in domain; OD = out of doamin
| SMILES : CCCCCCCCCCCCO | MW | MW | |
| CHEM : | ID | 665.02 | |
| MOL FOR: C12 H26 O1 | |||
| MOL WT : 186.34 | |||
| ------------------------------------- | |||
| Experimental Database Structure Match: | |||
| Name : 1-Dodecanol | |||
| CAS Num : 000112-53-8 | |||
| Exp LogKoc: 3.52 | |||
| Exp Ref : SRC (1991); Meylan et al (1992) | |||
| --------------------------- KOCWIN v2.00 Results --------------------------- | |||
| Koc Estimate from MCI: | |||
| --------------------- | |||
| First Order Molecular Connectivity Index ........... : 6.414 | |||
| Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.9435 | |||
| Fragment Correction(s): | |||
| 1 Aliphatic Alcohol (-C-OH) ........... : -1.3179 | ID | 1 | |
| Corrected Log Koc .................................. : 2.6256 | |||
| Estimated Koc: 422.3 L/kg <=========== | |||
| Koc Estimate from Log Kow: | |||
| ------------------------- | |||
| Log Kow (experimental DB) ......................... : 5.13 | |||
| Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.7627 | |||
| Fragment Correction(s): | |||
| 1 Aliphatic Alcohol (-C-OH) ........... : -0.4114 | ID | 1 | |
| Corrected Log Koc .................................. : 3.3512 | |||
| Estimated Koc: 2245 L/kg <=========== | |||
| SMILES : CCCCCCCCCCCCOP(=O)(O([Na]))O([Na]) | MW | MW | |
| CHEM : | ID | 665.02 | |
| MOL FOR: C12 H25 O4 P1 Na2 | |||
| MOL WT : 310.28 | |||
| --------------------------- 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 ........... : 8.061 | |||
| Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 4.8018 | |||
| Fragment Correction(s): | |||
| * OrganoPhosphorus [P=O], aliphatic ..... : -1.4940 | ID | 1 | |
| Corrected Log Koc .................................. : 3.3079 | |||
| Estimated Koc: 2032 L/kg <=========== | |||
| Koc Estimate from Log Kow: | |||
| ------------------------- | |||
| Log Kow (Kowwin estimate) ......................... : -0.34 | |||
| Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 0.7370 | |||
| Fragment Correction(s): | |||
| * OrganoPhosphorus [P=O], aliphatic ..... : 0.1033 | ID | 1 | |
| Corrected Log Koc .................................. : 0.8404 | |||
| Estimated Koc: 6.924 L/kg <=========== | |||
| SMILES : CCCCCCCCCCCCCCOP(=O)(O([Na]))O([Na]) | MW | MW | |
| CHEM : | ID | 665.02 | |
| MOL FOR: C14 H29 O4 P1 Na2 | |||
| MOL WT : 338.34 | |||
| --------------------------- 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 ........... : 9.061 | |||
| Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.3231 | |||
| Fragment Correction(s): | |||
| * OrganoPhosphorus [P=O], aliphatic ..... : -1.4940 | ID | 1 | |
| Corrected Log Koc .................................. : 3.8292 | |||
| Estimated Koc: 6748 L/kg <=========== | |||
| Koc Estimate from Log Kow: | |||
| ------------------------- | |||
| Log Kow (Kowwin estimate) ......................... : 0.64 | |||
| Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 1.2791 | |||
| Fragment Correction(s): | |||
| * OrganoPhosphorus [P=O], aliphatic ..... : 0.1033 | ID | 1 | |
| Corrected Log Koc .................................. : 1.3825 | |||
| Estimated Koc: 24.12 L/kg <=========== | |||
| SMILES : CCCCCCCCCCCCCCCCOP(=O)(O([Na]))O([Na]) | MW | MW | |
| CHEM : | ID | 665.02 | |
| MOL FOR: C16 H33 O4 P1 Na2 | |||
| MOL WT : 366.39 | |||
| --------------------------- 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 ........... : 10.061 | |||
| Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.8444 | |||
| Fragment Correction(s): | |||
| * OrganoPhosphorus [P=O], aliphatic ..... : -1.4940 | ID | 1 | |
| Corrected Log Koc .................................. : 4.3505 | |||
| Estimated Koc: 2.241e+004 L/kg <=========== | |||
| Koc Estimate from Log Kow: | |||
| ------------------------- | |||
| Log Kow (Kowwin estimate) ......................... : 1.62 | |||
| Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 1.8212 | |||
| Fragment Correction(s): | |||
| * OrganoPhosphorus [P=O], aliphatic ..... : 0.1033 | ID | 1 | |
| Corrected Log Koc .................................. : 1.9245 | |||
| Estimated Koc: 84.05 L/kg <=========== | |||
| SMILES : CCCCCCCCCCCCCCCCCCOP(=O)(O([Na]))O([Na]) | MW | MW | |
| CHEM : | ID | 665.02 | |
| MOL FOR: C18 H37 O4 P1 Na2 | |||
| MOL WT : 394.45 | |||
| --------------------------- 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 ........... : 11.061 | |||
| Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.3657 | |||
| Fragment Correction(s): | |||
| * OrganoPhosphorus [P=O], aliphatic ..... : -1.4940 | ID | 1 | |
| Corrected Log Koc .................................. : 4.8718 | |||
| Estimated Koc: 7.443e+004 L/kg <=========== | |||
| Koc Estimate from Log Kow: | |||
| ------------------------- | |||
| Log Kow (Kowwin estimate) ......................... : 2.60 | |||
| Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 2.3632 | |||
| Fragment Correction(s): | |||
| * OrganoPhosphorus [P=O], aliphatic ..... : 0.1033 | ID | 1 | |
| Corrected Log Koc .................................. : 2.4666 | |||
| Estimated Koc: 292.8 L/kg <=========== | |||
| SMILES : C(CCCCCCCCCCC)OP(=O)(OCCCCCCCCCCCC)O([Na]) | MW | MW | |
| CHEM : | ID | 665.02 | |
| MOL FOR: C24 H50 O4 P1 Na1 | |||
| MOL WT : 456.63 | |||
| --------------------------- 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 ........... : 14.121 | |||
| Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 7.9612 | |||
| Fragment Correction(s): | |||
| * OrganoPhosphorus [P=O], aliphatic ..... : -1.4940 | ID | 1 | |
| Corrected Log Koc .................................. : 6.4673 | |||
| Estimated Koc: 2.933e+006 L/kg <=========== | |||
| Koc Estimate from Log Kow: | |||
| ------------------------- | |||
| Log Kow (Kowwin estimate) ......................... : 6.96 | |||
| Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 4.7749 | |||
| Fragment Correction(s): | |||
| * OrganoPhosphorus [P=O], aliphatic ..... : 0.1033 | ID | 1 | |
| Corrected Log Koc .................................. : 4.8782 | |||
| Estimated Koc: 7.555e+004 L/kg <=========== | |||
| SMILES : C(CCCCCCCCCCC)OP(=O)(OCCCCCCCCCCCCCC)O([Na]) | MW | MW | |
| CHEM : | ID | 665.02 | |
| MOL FOR: C26 H54 O4 P1 Na1 | |||
| MOL WT : 484.68 | |||
| --------------------------- 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 ........... : 15.121 | |||
| Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 8.4825 | |||
| Fragment Correction(s): | |||
| * OrganoPhosphorus [P=O], aliphatic ..... : -1.4940 | ID | 1 | |
| Corrected Log Koc .................................. : 6.9886 | |||
| Estimated Koc: 9.741e+006 L/kg <=========== | |||
| Koc Estimate from Log Kow: | |||
| ------------------------- | |||
| Log Kow (Kowwin estimate) ......................... : 7.94 | |||
| Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 5.3170 | |||
| Fragment Correction(s): | |||
| * OrganoPhosphorus [P=O], aliphatic ..... : 0.1033 | ID | 1 | |
| Corrected Log Koc .................................. : 5.4203 | |||
| Estimated Koc: 2.632e+005 L/kg <=========== | |||
| SMILES : C(CCCCCCCCCCCCC)OP(=O)(OCCCCCCCCCCCCCC)O([Na]) | MW | MW | |
| CHEM : | ID | 665.02 | |
| MOL FOR: C28 H58 O4 P1 Na1 | |||
| MOL WT : 512.74 | |||
| --------------------------- 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 ........... : 16.121 | |||
| Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 9.0038 | |||
| Fragment Correction(s): | |||
| * OrganoPhosphorus [P=O], aliphatic ..... : -1.4940 | ID | 1 | |
| Corrected Log Koc .................................. : 7.5099 | |||
| Estimated Koc: 3.235e+007 L/kg <=========== | |||
| Koc Estimate from Log Kow: | |||
| ------------------------- | |||
| Log Kow (Kowwin estimate) ......................... : 8.92 | |||
| Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 5.8590 | |||
| Fragment Correction(s): | |||
| * OrganoPhosphorus [P=O], aliphatic ..... : 0.1033 | ID | 1 | |
| Corrected Log Koc .................................. : 5.9624 | |||
| Estimated Koc: 9.17e+005 L/kg <=========== | |||
| SMILES : C(CCCCCCCCCCC)OP(=O)(OCCCCCCCCCCCCCCCC)O([Na]) | MW | MW | |
| CHEM : | ID | 665.02 | |
| MOL FOR: C28 H58 O4 P1 Na1 | |||
| MOL WT : 512.74 | |||
| --------------------------- 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 ........... : 16.121 | |||
| Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 9.0038 | |||
| Fragment Correction(s): | |||
| * OrganoPhosphorus [P=O], aliphatic ..... : -1.4940 | ID | 1 | |
| Corrected Log Koc .................................. : 7.5099 | |||
| Estimated Koc: 3.235e+007 L/kg <=========== | |||
| Koc Estimate from Log Kow: | |||
| ------------------------- | |||
| Log Kow (Kowwin estimate) ......................... : 8.92 | |||
| Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 5.8590 | |||
| Fragment Correction(s): | |||
| * OrganoPhosphorus [P=O], aliphatic ..... : 0.1033 | ID | 1 | |
| Corrected Log Koc .................................. : 5.9624 | |||
| Estimated Koc: 9.17e+005 L/kg <=========== | |||
| SMILES : C(CCCCCCCCCCC)OP(=O)(OCCCCCCCCCCCCCCCCCC)O([Na]) | MW | MW | |
| CHEM : | ID | 665.02 | |
| MOL FOR: C30 H62 O4 P1 Na1 | |||
| MOL WT : 540.79 | |||
| --------------------------- 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 ........... : 17.121 | |||
| Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 9.5251 | |||
| Fragment Correction(s): | |||
| * OrganoPhosphorus [P=O], aliphatic ..... : -1.4940 | ID | 1 | |
| Corrected Log Koc .................................. : 8.0312 | |||
| Estimated Koc: 1.074e+008 L/kg <=========== | |||
| Koc Estimate from Log Kow: | |||
| ------------------------- | |||
| Log Kow (Kowwin estimate) ......................... : 9.90 | |||
| Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 6.4011 | |||
| Fragment Correction(s): | |||
| * OrganoPhosphorus [P=O], aliphatic ..... : 0.1033 | ID | 1 | |
| Corrected Log Koc .................................. : 6.5044 | |||
| Estimated Koc: 3.195e+006 L/kg <=========== | |||
| SMILES : C(CCCCCCCCCCCCC)OP(=O)(OCCCCCCCCCCCCCCCC)O([Na]) | MW | MW | |
| CHEM : | ID | 665.02 | |
| MOL FOR: C30 H62 O4 P1 Na1 | |||
| MOL WT : 540.79 | |||
| --------------------------- 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 ........... : 17.121 | |||
| Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 9.5251 | |||
| Fragment Correction(s): | |||
| * OrganoPhosphorus [P=O], aliphatic ..... : -1.4940 | ID | 1 | |
| Corrected Log Koc .................................. : 8.0312 | |||
| Estimated Koc: 1.074e+008 L/kg <=========== | |||
| Koc Estimate from Log Kow: | |||
| ------------------------- | |||
| Log Kow (Kowwin estimate) ......................... : 9.90 | |||
| Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 6.4011 | |||
| Fragment Correction(s): | |||
| * OrganoPhosphorus [P=O], aliphatic ..... : 0.1033 | ID | 1 | |
| Corrected Log Koc .................................. : 6.5044 | |||
| Estimated Koc: 3.195e+006 L/kg <=========== | |||
| SMILES : C(CCCCCCCCCCCCC)OP(=O)(OCCCCCCCCCCCC)OCCCCCCCCCCCC | MW | MW | |
| CHEM : | ID | 665.02 | |
| MOL FOR: C38 H79 O4 P1 | |||
| MOL WT : 631.03 | |||
| --------------------------- KOCWIN v2.00 Results --------------------------- | |||
| Koc Estimate from MCI: | |||
| --------------------- | |||
| First Order Molecular Connectivity Index ........... : 21.182 | |||
| Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 11.6420 | |||
| Fragment Correction(s): | |||
| * OrganoPhosphorus [P=O], aliphatic ..... : -1.4940 | ID | 1 | |
| Corrected Log Koc .................................. : 10.1480 | |||
| Estimated Koc: 1e+010 L/kg <=========== | |||
| Koc Estimate from Log Kow: | |||
| ------------------------- | |||
| Log Kow (Kowwin estimate) ......................... : 16.59 | |||
| Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 10.1015 | |||
| Fragment Correction(s): | |||
| * OrganoPhosphorus [P=O], aliphatic ..... : 0.1033 | ID | 1 | |
| Corrected Log Koc .................................. : 10.2049 | |||
| Estimated Koc: 1.603e+010 L/kg <=========== |
Description of key information
The weighted average log Koc of the test substance was estimated to be 2.75 using the MCI (Molecular Connectivity Index) approach of the KOCWIN v2.00 program (EPISuite v4.1).
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Key value for chemical safety assessment
- Koc at 20 °C:
- 562
Additional information
The soil adsorption coefficient (Koc) value for the test substance, mono- and di- C12 -18 PSE, Na+, was estimated using the MCI (Molecular Connectivity Index) approach of the KOCWIN v2.00 program (EPISuite v4.1). Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, the Koc values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components. SMILES codes were used as the input parameter for the log Koc estimations for the individual constituents. The estimated log Koc of the individual constituents ranged from 2.63 to 10.14 and the weighted average log Koc values of the test substance was calculated at 2.75(US EPA, 2017). This indicates a moderate potential for adsorption to organic matter (White, 2009). The evaluation of the domain applicability indicated that the estimates for all the constituents are reliable and accurate.
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