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Environmental fate & pathways

Adsorption / desorption

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Reference
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)

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]