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EC number: 272-037-2 | CAS number: 68649-89-8
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- 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
- 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 the test material: Resin acids and Rosin acids, ammonium salts
- Regulatory name: Resin acids and Rosin acids, ammonium salts
- Molecular formula: Not specified
- Molecular weight: Not specified
- Substance type: Organic - Radiolabelling:
- not specified
- Test temperature:
- 25 deg.C
- Analytical monitoring:
- not specified
- Key result
- Type:
- Koc
- Value:
- 78 660 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: Log Koc= 4.8958 (estimated by MCI method)
- Transformation products:
- not specified
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The Soil Adsorption Coefficient i.e. Koc value of test chemical Resin acids and Rosin acids, ammonium salts (CAS No. 68649-89-8) was estimated using EPI suite KOCWIN Program (v2.00) as 78660 L/kg (log Koc= 4.8958) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical Resin acids and Rosin acids, ammonium salts has very strong sorption to soil and therefore have negligible migration potential to ground water.
- Executive summary:
The Soil Adsorption Coefficient i.e. Koc value of test chemical Resin acids and Rosin acids, ammonium salts (CAS No. 68649-89-8) was estimated using EPI suite KOCWIN Program (v2.00) as 78660 L/kg (log Koc= 4.8958) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical Resin acids and Rosin acids, ammonium salts has very strong sorption to soil and therefore have negligible migration potential to ground water.
Reference
KOCWIN Program (v2.00) Results:
==============================
SMILES : HN(H)(H)OC(=O)C4C(C(=O)(O))C2CC3C4(CCC1C3(C)CCCC1(C)C(=O)(O))C=C2C(C)
C
CHEM :
Koc may be sensitive to pH!
MOL WT : 434.56
--------------------------- KOCWIN v2.00 Results ---------------------------
****************************************************************************
* WARNING - The entered chemical is a Quaternary Ammonium Compound (QAC). *
* Adsorption of QACs seem to occur mainly by an ion-exchange mechanism *
* and depends on cation-exchange capacity of the sorbent and variety of *
* other parameters (Boethling, 1994). The training set for the Koc *
* estimation of this program did not include any QACs. Therefore, the *
* Koc estimate is outside the program's prediction domain. *
****************************************************************************
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 14.436
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 8.1253
Fragment Correction(s):
* Organic Acid (-CO-OH) ............... : -1.6249
1 Misc (C=O) Group (aliphatic attach).... : -1.6047
Corrected Log Koc .................................. : 4.8958
Estimated Koc: 7.866e+004 L/kg <===========
Description of key information
The Soil Adsorption Coefficient i.e. Koc value of test chemical Resin acids and Rosin acids, ammonium salts (CAS No. 68649-89-8) was estimated using EPI suite KOCWIN Program (v2.00) as 78660 L/kg (log Koc= 4.8958) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical Resin acids and Rosin acids, ammonium salts has very strong sorption to soil and therefore have negligible migration potential to ground water.
Key value for chemical safety assessment
- Koc at 20 °C:
- 78 660
Additional information
The Soil Adsorption Coefficient i.e. Koc value of test chemical Resin acids and Rosin acids, ammonium salts (CAS No. 68649-89-8) was estimated using EPI suite KOCWIN Program (v2.00) as 78660 L/kg (log Koc= 4.8958) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical Resin acids and Rosin acids, ammonium salts has very strong sorption to soil and therefore have negligible migration potential to ground water.
[LogKoc: 4.8958]
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