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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:
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-[(2S)-1-methylpyrrolidin-2-yl]pyridine; sulfuric acid
- Common name: Nicotine sulphate
- Molecular formula: C20H30N4O4S
- Molecular weight: 422.54 g/mol
- Smiles notation: CN1CCCC1C2=CN=CC=C2.CN1CCCC1C2=CN=CC=C2.OS(=O)(=O)O
- InChI: InChI=1S/2C10H14N2.H2O4S/c2*1-12-7-3-5-10(12)9-4-2-6-11-8-9;1-5(2,3)4/h2*2,4,6,8,10H,3,5,7H2,1H3;(H2,1,2,3,4)/t2*10-;/m00./s1
- Substance type: Organic
- Physical state: Solid
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
45 810 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc= 4.6609 (estimated by MCI method)
Transformation products:
not specified

KOCWIN Program (v2.00) Results:

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

SMILES : CN1C(c2cccn(H)(OS(=O)(=O)On3(H)cc(C4CCCN4C)ccc3)c2)CCC1

CHEM : NICOTINE SULFATE

MOL FOR: C20 H30 N4 O4 S1

MOL WT : 422.55

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 13.911

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 7.8514

Fragment Correction(s):

6 Nitrogen to Carbon (aliphatic) (-N-C).. : -1.2764

2 Pyridine ring ......................... : -0.6161

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

Corrected Log Koc .................................. : 4.6609

Estimated Koc: 4.581e+004 L/kg <===========

Validity criteria fulfilled:
not specified
Conclusions:
The soil adsorption coefficient i.e Koc value of 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine; sulfuric acid was estimated to be 45810 L/kg (log Koc=4.6609) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine; sulfuric acid has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.
Executive summary:

KOCWIN model of Estimation Programs Interface was used to predict the soil adsorption coefficient i.e Koc value of test chemical 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine; sulfuric acid (CAS No. 65 -30 -5). The soil adsorption coefficient i.e Koc value of 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine; sulfuric acid was estimated to be 45810 L/kg (log Koc=4.6609) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine; sulfuric acid has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.

Description of key information

KOCWIN model of Estimation Programs Interface was used to predict the soil adsorption coefficient i.e Koc value of test chemical 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine; sulfuric acid (CAS No. 65 -30 -5). The soil adsorption coefficient i.e Koc value of 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine; sulfuric acid was estimated to be 45810 L/kg (log Koc=4.6609) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine; sulfuric acid 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:
45 810

Additional information

KOCWIN model of Estimation Programs Interface was used to predict the soil adsorption coefficient i.e Koc value of test chemical 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine; sulfuric acid (CAS No. 65 -30 -5). The soil adsorption coefficient i.e Koc value of 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine; sulfuric acid was estimated to be 45810 L/kg (log Koc=4.6609) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine; sulfuric acid has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.

[LogKoc: 4.6609]