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EC number: 235-424-7 | CAS number: 12224-98-5
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- 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)
- 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.
Reference
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 <===========
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]
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