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EC number: 939-512-2
CAS number: 85681-55-6
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
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
First Order Molecular Connectivity Index ........... : 10.455
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.0497
Corrected Log Koc .................................. : 2.7528
Estimated Koc: 565.9 L/kg <===========
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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