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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

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Environmental fate & pathways

Adsorption / desorption

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Administrative data

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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): N-(2-phenoxyphenyl)methanesulfonamide
- Molecular formula (if other than submission substance): C13H13NO3S
- Molecular weight (if other than submission substance): 263.316 g/mol
- Smiles notation (if other than submission substance): S(Nc1c(Oc2ccccc2)cccc1)(=O)(=O)C
- InChI: 1S/C13H13NO3S/c1-18(15,16)14-12-9-5-6-10-13(12)17-11-7-3-2-4-8-11/h2-10,14H,1H3
- Substance type: Organic
- Physical state: Solid
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
358.5 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc=2.55 (estimated by MCI method)

KOCWIN Program (v2.00) Results:

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

SMILES : S(=O)(=O)(C)Nc1c(Oc2ccccc2)cccc1

CHEM :

MOL FOR: C13 H13 N1 O3 S1

MOL WT : 263.31

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 8.545

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.0541

Fragment Correction(s):

1 Nitrogen to non-fused aromatic ring ... : -0.5225

1 Ether, aromatic (-C-O-C-) ........... : -0.6791

1 Miscellaneous S(=O) group .......... : -1.2980

Corrected Log Koc .................................. : 2.5545

Estimated Koc: 358.5 L/kg

Validity criteria fulfilled:
not specified
Conclusions:
The Soil Adsorption Coefficient i.e Koc value of N-(2-Phenoxyphenyl)methanesulphonamide was estimated using EPI suite KOCWIN (v2.00) as Koc 358.5 L/kg (log Koc = 2.554) by means of MCI method at 25 deg.C. This Koc value indicates that the substance N-(2-Phenoxyphenyl)methanesulphonamide has a moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.
Executive summary:

The Soil Adsorption Coefficient i.e Koc value of N-(2-Phenoxyphenyl)methanesulphonamide was estimated using EPI suite  KOCWIN (v2.00) as Koc 358.5 L/kg (log Koc = 2.554)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance N-(2-Phenoxyphenyl)methanesulphonamide has a moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.

Description of key information

The Soil Adsorption Coefficient i.e Koc value of N-(2-Phenoxyphenyl)methanesulphonamide was estimated using EPI suite KOCWIN (v2.00) as Koc 358.5 L/kg (log Koc = 2.554)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance N-(2-Phenoxyphenyl)methanesulphonamide has a Moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.

Key value for chemical safety assessment

Koc at 20 °C:
358.5

Additional information

Three different predicted data from validated model for adsorption (KOC) endpoint of test substance N-(2-Phenoxyphenyl)methanesulphonamide (CAS no. 51765-51-6) were summarized as follows:

 

First estimation using KOCWIN model (v2.00) of EPI suite indicated the Soil Adsorption Coefficient i.e Koc value of N-(2-Phenoxyphenyl)methanesulphonamide as Koc 358.5 L/kg (log Koc = 2.554) by means of MCI method at 25 deg.C. This Koc value indicates that the substance N-(2-Phenoxyphenyl)methanesulphonamide has a moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.

Another prediction model for target i.e Chemspider - ACD/PhysChem Suite suggest the soil adsorption coefficient i.e Koc value of test substance N-(2-phenoxyphenyl)methanesulfonamide was estimated to be 489.45 (log koc: 2.68 ) at pH 5.5 and 448.98 (log koc: 2.65 ) at pH 7.4 at temp.25 deg.C

Above both results are supported by another prediction database Scifinder, which indicated the soil adsorption coefficient i.e Koc value of test substance N-(2-phenoxyphenyl)methanesulfonamide was estimated to be 391 (Log koc: 2.59) at pH 1-6; 377 (Log koc: 2.57) at pH 7; 287 (Log koc: 2.45) at pH 8 at temperature 25 deg.C. This Koc value at all range of pH condition indicates that the substance N-(2-phenoxyphenyl)methanesulfonamide has moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.

Thus all above available values for adsorption (log KOC) is in the range of 2.45 to 2.68 (L/kg or dimensionless) which indicates that the target substance N-(2-Phenoxyphenyl)methanesulphonamide (CAS no. 51765-51-6) is expected to have moderate mobility in soil and sediment compartment.

[LogKoc: 2.554]