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Reference
Endpoint:
adsorption / desorption
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
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): Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate
- Molecular formula : C28H31N2O3.xUnspecified
- Molecular weight: 443.5639 g/mol
- Smiles notation: CCNc1cc2c(cc1C)c(c3cc(c(cc3[o+]2)NCC)C)c4ccccc4C(=O)OCC
- InChI: 1S/C28H31N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29-30H,6-8H2,1-5H3/q+1
- Substance type: Organic
- Physical state: Solid
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
16 080 000 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc=7.206(estimated by MCI method)

KOCWIN Program (v2.00) Results:

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

SMILES : CCNc1cc2c(cc1C)c(c3cc(c(cc3o2)NCC)C)c4ccccc4C(=O)OCC

CHEM  :

MOL FOR: C28 H31 N2 O3

MOL WT : 443.57

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

 

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index ........... : 15.977

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 8.9287

        Fragment Correction(s):

                 2  Nitrogen to Carbon (aliphatic) (-N-C).. : -0.4255

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

        Corrected Log Koc .................................. : 7.2062

 

                        Estimated Koc: 1.608e+007 L/kg  <===========

 

Validity criteria fulfilled:
not specified
Conclusions:
The Soil Adsorption Coefficient i.e Koc value of chemical Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate was estimated using EPI suite KOCWIN Program (v2.00) as Koc 16080000 L/kg (log Koc = 7.206) by means of MCI method at 25 deg.C.
Executive summary:

The Soil Adsorption Coefficient i.e Koc value of chemical Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate was estimated using EPI suite  KOCWIN Program (v2.00) as Koc 16080000 L/kg (log Koc = 7.206)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate has a very strong sorption to soil and sediment and therefore have negligible migration potential to groundwater.

Description of key information

The Soil Adsorption Coefficient i.e Koc value of chemical Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate was estimated using EPI suite  KOCWIN Program (v2.00) as Koc 16080000 L/kg (log Koc = 7.206) by means of MCI method at 25 deg.C.

Key value for chemical safety assessment

Koc at 20 °C:
16 080 000

Additional information

The Soil Adsorption Coefficient i.e Koc value of chemical Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate was estimated using EPI suite  KOCWIN Program (v2.00) as Koc 16080000 L/kg (log Koc = 7.206)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate has a very strong sorption to soil and sediment and therefore have negligible migration potential to groundwater.

[LogKoc: 7.206]