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EC number: 308-208-6 | CAS number: 97925-95-6
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption
- Remarks:
- adsorption
- Type of information:
- other: QSAR calculation
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Accepted calculation method
- Principles of method if other than guideline:
- Calculation based on KOCWIN programme v2.00; Estimation Programs Interface Suite™ for Microsoft Windows®, v 4.00. United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Remarks:
- calculation
- Type of method:
- other: estimated by calculation
- Media:
- soil
- Type:
- log Koc
- Value:
- 2.465
- Temp.:
- 25 °C
- Remarks on result:
- other: C13 (estimate from log Kow )
- Type:
- log Koc
- Value:
- 2.458
- Temp.:
- 25 °C
- Remarks on result:
- other: C13 (MCI method)
- Type:
- log Koc
- Value:
- 3.007
- Temp.:
- 25 °C
- Remarks on result:
- other: C15 (estimate from log Kow)
- Type:
- log Koc
- Value:
- 2.98
- Temp.:
- 25 °C
- Remarks on result:
- other: C15 (MCI method)
Reference
KOCWIN Program (v2.00) Results:
========================================
Atmer 163 (C13)
SMILES : CCCCCCCCCCCCCN(CCO)(CCO)
MOL FOR: C17 H37 N1 O2
MOL WT : 287.49
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 9.846
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.7326
Fragment Correction(s):
3 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.6382
2 Aliphatic Alcohol (-C-OH) ........... : -2.6358
Corrected Log Koc .................................. : 2.4585
Estimated Koc: 287.4 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 4.39
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.3533
Fragment Correction(s):
3 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.0654
2 Aliphatic Alcohol (-C-OH) ........... : -0.8229
Corrected Log Koc .................................. : 2.4651
Estimated Koc: 291.8 L/kg <===========
=======================================================================
Atmer 163 (C15)
SMILES : CCCCCCCCCCCCCCCN(CCO)(CCO)
MOL FOR: C19 H41 N1 O2
MOL WT : 315.54
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 10.846
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.2539
Fragment Correction(s):
3 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.6382
2 Aliphatic Alcohol (-C-OH) ........... : -2.6358
Corrected Log Koc .................................. : 2.9798
Estimated Koc: 954.6 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 5.37
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.8954
Fragment Correction(s):
3 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.0654
2 Aliphatic Alcohol (-C-OH) ........... : -0.8229
Corrected Log Koc .................................. : 3.0072
Estimated Koc: 1017 L/kg <===========
Description of key information
According to the calculated log Koc values in the range of 2.46 up to 3.01 (mean value: 2.73, used as key value), Atmer 163 has a potential to adsorb to soil and sediment particles.
Key value for chemical safety assessment
- Koc at 20 °C:
- 537
Additional information
No experimental studies for the determination of the Koc of Atmer 163 (CAS No. 97925-95-6 are available. Therefore, the Koc was calculated based on (Q)SAR calculations with SMILES notations (KOCWIN, EPI Suite). A log Koc from 2.46 (C13) to 3.01 (C15) resulted from the (Q)SAR calculation. Thus, Atmer 163 has a potential to adsorb to soil and sediment particles.
[LogKoc: 2.73]
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