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Reference
Endpoint:
adsorption / desorption
Remarks:
adsorption
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: Modeling 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 (IUPAC name): 3,7-bis(diethylamino)phenoxazin-5-ium tetrachlorozincate (2:1)
- Molecular formula: C40H52Cl4N6O2Zn
- Molecular weight: 856.093 g/mol
- Smiles notation: [o+]1c2cc(ccc2nc2ccc(N(CC)CC)cc12)N(CC)CC.[Zn+2].[ClH-].[ClH-].[ClH-].[ClH-].[o+]1c2cc(ccc2nc2c1cc(cc2)N(CC)CC)N(CC)CC
- InChl: 1S/2C20H26N3O.4ClH.Zn/c2*1-5-22(6-2)15-9-11-17-19(13-15)24-20-14-16(23(7-3)8-4)10-12-18(20)21-17;;;;;/h2*9-14H,5-8H2,1-4H3;4*1H;/q2*+1;;;;;+2/p-4
- Substance type: Organic
- Physical state: Solid
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
699 600 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc= 5.8448 (estimated by MCI method)
Transformation products:
not specified
Validity criteria fulfilled:
not specified
Conclusions:
The soil adsorption coefficient i.e Koc value of 3,7-bis(diethylamino)phenoxazin-5-ium tetrachlorozincate (2:1) was estimated to be 699600 L/kg (log Koc=5.8448) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 3,7-bis(diethylamino)phenoxazin-5-ium tetrachlorozincate (2:1) has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.
Executive summary:

KOCWIN model (v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical 3,7-bis(diethylamino)phenoxazin-5-ium tetrachlorozincate (2:1) (CAS No. 63589 -47 -9). The soil adsorption coefficient i.e Koc value of 3,7-bis(diethylamino)phenoxazin-5-ium tetrachlorozincate (2:1) was estimated to be 699600 L/kg (log Koc= 5.8448)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance 3,7-bis(diethylamino)phenoxazin-5-ium tetrachlorozincate (2:1) has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.

Description of key information

KOCWIN model (v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical 3,7-bis(diethylamino)phenoxazin-5-ium tetrachlorozincate (2:1) (CAS No. 63589 -47 -9). The soil adsorption coefficient i.e Koc value of 3,7-bis(diethylamino)phenoxazin-5-ium tetrachlorozincate (2:1) was estimated to be 699600 L/kg (log Koc= 5.8448)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance 3,7-bis(diethylamino)phenoxazin-5-ium tetrachlorozincate (2:1) has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:
699 600

Additional information

KOCWIN model (v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical 3,7-bis(diethylamino)phenoxazin-5-ium tetrachlorozincate (2:1) (CAS No. 63589 -47 -9). The soil adsorption coefficient i.e Koc value of 3,7-bis(diethylamino)phenoxazin-5-ium tetrachlorozincate (2:1) was estimated to be 699600 L/kg (log Koc= 5.8448)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance 3,7-bis(diethylamino)phenoxazin-5-ium tetrachlorozincate (2:1) has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.

[LogKoc: 5.8448]