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Adsorption / desorption

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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:
Data is from computational model developed by USEPA
Reference:
Composition 0
Qualifier:
according to
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
Test material information:
Composition 1
Specific details on test material used for the study:
- Name of the test chemical: Trisodium 2-[(E)-2-(3-methyl-5-oxo-1-{4-[2-(sulfonatooxy)ethanesulfonyl]phenyl}-4,5-dihydro-1H-pyrazol-4-yl)
diazen-1-yl]naphthalene-1,5-disulfonate
- IUPAC name: trisodium 2-[(E)-2-(3-methyl-5-oxo-1-{4-[2-(sulfonatooxy)ethanesulfonyl]phenyl}-4,5-dihydro-1H-pyrazol-4-yl)diazen-1-yl]naphthalene -1,5-disulfonate
- Molecular Formula: C22H17N4Na3O13S4
- Molecular Weight: 742.6253 g/mol
- SMILES Notation: [Na+].CC1C(N=Nc2ccc3c(S(=O)(=O)[O-])cccc3c2S(=O)(=O)[O])C(=O)N(c2ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc2)N=1.[Na+].[Na+]
- InChI: 1S/C22H20N4O13S4.3Na/c1-13-20(22(27)26(25-13)14-5-7-15(8-6-14)40(28,29)12-11-39-43(36,37)38)24-23-18-10-9-16-17(21(18)42
(33,34)35)3-2-4-19(16)41(30,31)32;;;/h2-10,20H,11-12H2,1H3,(H,30,31,32)(H,33,34,35)(H,36,37,38);;;/q;3*+1/p-3/b24-23+;;;
- Substance Type: Organic
- Physical State: Solid
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Type:
Koc
Value:
12 850 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc= 4.10 (estimated by MCI method)
Transformation products:
not specified

KOCWIN Program (v2.00) Results:

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

SMILES : CC1C(N=Nc4ccc3c(S(=O)(=O)O([Na]))cccc3c4S(=O)(=O)O([Na]))C(=O)N(c2ccc

(S(=O)(=O)CCOS(=O)(=O)O([Na]))cc2)N=1

CHEM :

Koc may be sensitive to pH!

9

MOL WT : 742.61

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

NOTE: METAL (Na, Li or K) HAS BEEN REMOVED TO ALLOW ESTIMATION via MCI!

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 19.793

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 10.9181

Fragment Correction(s):

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

1 N-CO-C (aliphatic carbon) ............ : -1.0277

1 Sulfone (-C-SO2-C-) ................. : -1.3136

1 Azo (-N=N-) ......................... : -0.6475

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

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

Corrected Log Koc .................................. : 4.1087

Estimated Koc: 1.285e+004 L/kg <===========

Validity criteria fulfilled:
not specified
Conclusions:
The Soil Adsorption Coefficient i.e. Koc value of test chemical Trisodium 2-[(E)-2-(3-methyl-5-oxo-1-{4-[2-(sulfonatooxy)ethanesulfonyl]phenyl}-4,5-dihydro-1H-pyrazol-4-yl)diazen-1-yl]naphthalene-1,5-disulfonate (CAS No. 20298-05-9) was estimated using EPI suite KOCWIN Program (v2.00) as 12850 L/kg (log Koc= 4.10) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical Trisodium 2-[(E)-2-(3-methyl-5-oxo-1-{4-[2-(sulfonatooxy)ethanesulfonyl]phenyl}-4,5-dihydro-1H-pyrazol-4-yl)diazen-1-yl]naphthalene-1,5-disulfonate has strong sorption to soil and therefore have negligible to slow migration potential to ground water.
Executive summary:

The Soil Adsorption Coefficient i.e. Koc value of test chemical Trisodium 2-[(E)-2-(3-methyl-5-oxo-1-{4-[2-(sulfonatooxy)ethanesulfonyl]phenyl}-4,5-dihydro-1H-pyrazol-4-yl)diazen-1-yl]naphthalene-1,5-disulfonate  (CAS No. 20298-05-9) was estimated using EPI suite KOCWIN Program (v2.00) as 12850 L/kg (log Koc= 4.10) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical Trisodium 2-[(E)-2-(3-methyl-5-oxo-1-{4-[2-(sulfonatooxy)ethanesulfonyl]phenyl}-4,5-dihydro-1H-pyrazol-4-yl)diazen-1-yl]naphthalene-1,5-disulfonate has  strong sorption to soil and therefore have negligible  to slow migration potential to ground water.

Description of key information

The Soil Adsorption Coefficient i.e. Koc value of test chemical Trisodium 2-[(E)-2-(3-methyl-5-oxo-1-{4-[2-(sulfonatooxy)ethanesulfonyl]phenyl}-4,5-dihydro-1H-pyrazol-4-yl)diazen-1-yl]naphthalene-1,5-disulfonate  (CAS No. 20298-05-9) was estimated using EPI suite KOCWIN Program (v2.00) as 12850 L/kg (log Koc= 4.10) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical Trisodium 2-[(E)-2-(3-methyl-5-oxo-1-{4-[2-(sulfonatooxy)ethanesulfonyl]phenyl}-4,5-dihydro-1H-pyrazol-4-yl)diazen-1-yl]naphthalene-1,5-disulfonate has  strong sorption to soil and therefore have negligible  to slow migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:
12 850

Additional information

The Soil Adsorption Coefficient i.e. Koc value of test chemical Trisodium 2-[(E)-2-(3-methyl-5-oxo-1-{4-[2-(sulfonatooxy)ethanesulfonyl]phenyl}-4,5-dihydro-1H-pyrazol-4-yl)diazen-1-yl]naphthalene-1,5-disulfonate  (CAS No. 20298-05-9) was estimated using EPI suite KOCWIN Program (v2.00) as 12850 L/kg (log Koc= 4.10) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical Trisodium 2-[(E)-2-(3-methyl-5-oxo-1-{4-[2-(sulfonatooxy)ethanesulfonyl]phenyl}-4,5-dihydro-1H-pyrazol-4-yl)diazen-1-yl]naphthalene-1,5-disulfonate has  strong sorption to soil and therefore have negligible  to slow migration potential to ground water.

[LogKoc: 4.1]