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Diss Factsheets

Environmental fate & pathways

Adsorption / desorption

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Administrative data

Link to relevant study record(s)

Reference
Endpoint:
adsorption / desorption
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Estimated data generated using the EPI Suite model developed by the USEPA
Qualifier:
according to guideline
Guideline:
other: Modelling database
Principles of method if other than guideline:
Prediction done using KOCWIN Program (v2.00)
GLP compliance:
not specified
Type of method:
other: MCI Method
Media:
soil
Specific details on test material used for the study:
- Name of test material (as cited in study report): disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate
- Molecular formula (if other than submission substance): C22H42O10S.2Na
- Molecular weight (if other than submission substance): 542.594 g/mol
- Smiles notation (if other than submission substance):[Na+].[Na+].C([C@@H](CC(=O)OCCOCCOCCOCCCCCCCCCCCC)S(=O)(=O)[O-])(=O)[O-]
- InChl (if other than submission substance): 1S/C22H42O10S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-29-13-14-30-15-16-31-17-18-32-21(23)19-20(22(24)25)33(26,27)28;;/h20H,2-19H2,1H3,(H,24,25)(H,26,27,28);;/q;2*+1/p-2
- Substance type: Organic
- Physical state: Liquid
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
19.61 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc=1.292(estimated by MCI method)

KOCWIN Program (v2.00) Results:

==============================

SMILES : O=C(C(CC(=O)OCCOCCOCCOCCCCCCCCCCCC)S(=O)(=O)O)O

CHEM :

MOL FOR: C22 H42 O10 S1

Koc may be sensitive to pH!

--------------------------- KOCWIN v2.00 Results ---------------------------

Koc Estimate from MCI:

---------------------

First Order Molecular Connectivity Index ........... : 15.786

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 8.8290

Fragment Correction(s):

* Organic Acid (-CO-OH) ............... : -1.6249

3 Ether, aliphatic (-C-O-C-) .......... : -2.6148

1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970

1 Sulfonic acid (-S(=O)-OH) ............. : -2.0000

Corrected Log Koc .................................. : 1.2924

Estimated Koc: 19.61 L/kg

Validity criteria fulfilled:
not specified
Conclusions:
The Soil Adsorption Coefficient i.e Koc value of disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate was estimated using EPI suite KOCWIN Program (v2.00) as Koc 19.61 L/kg (log Koc = 1.292) by means of MCI method at 25 deg.C. This Koc value indicates that the substance disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate has a negligible sorption to soil and sediment and therefore have rapid migration potential to groundwater.
Executive summary:

The Soil Adsorption Coefficient i.e Koc value of disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate was estimated using EPI suite  KOCWIN Program (v2.00) as Koc 19.61 L/kg (log Koc = 1.292) by means of MCI method at 25 deg.C. This Koc value indicates that the substance disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate has a negligible sorption to soil and sediment and therefore have rapid migration potential to groundwater.

Description of key information

The Soil Adsorption Coefficient i.e Koc value of disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate was estimated using EPI suite  KOCWIN Program (v2.00) as Koc 19.61 L/kg (log Koc = 1.292) by means of MCI method at 25 deg.C. This Koc value indicates that the substance disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate has a negligible sorption to soil and sediment and therefore have rapid migration potential to groundwater.

Key value for chemical safety assessment

Koc at 20 °C:
19.61

Additional information

Two studies including those from validated prediction database and experimental study for Adsorption endpoint of target chemical disodium 4-oxo-2-sulfonato-5, 8, 11, 14-tetraoxahexacosan-1-oate (Cas no. 40754-59-4) and relevant read across which is structurally similar to the target chemical are summarized as followed:

 

First study from prediction model indicate the Soil Adsorption Coefficient i.e Koc value of disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate was estimated using EPI suite KOCWIN Program (v2.00) as Koc 19.61 L/kg (log Koc = 1.292) by means of MCI method at 25 deg.C. This Koc value indicates that the substance disodium 4-oxo-2-sulfonato-5, 8, 11, 14-tetraoxahexacosan-1-oate has a negligible sorption to soil and sediment and therefore have rapid migration potential to groundwater.

And an experimental study of structurally similar read across bis(2-(2-butoxyethoxy)ethyl) adipate (Cas no. 141-17-3) suggested the Koc of bis(2(2butoxyethoxy)ethyl) adipate is estimated as 1400 (log Koc as 3.14), using an estimated log Kow of 3.24 and a regression derived equation. This estimated Koc value suggests that bis(2(2butoxyethoxy)ethyl) adipate is expected to have moderate mobility in soil. (HSDB database; 2017)

Both values for adsorption (log Koc) is in the range of 1.292 -3.14 (L/kg or dimensionless) which conclude that the target chemical disodium 4-oxo-2-sulfonato-5, 8, 11, 14-tetraoxahexacosan-1-oate (Cas no. 40754-59-4) is expected to have high to moderate mobility in soil and sediment compartment.

[LogKoc: 1.292]