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Environmental fate & pathways

Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption: screening
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
2019
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Qualifier:
no guideline followed
Principles of method if other than guideline:
Calculation
PCKOCWIN v1.66
GLP compliance:
not specified
Computational methods:
Koc (estimated): 207
SMILES : OC(C)CN(CCCN(CCCN(C)C)CCCN(C)C)CC(O)C
CHEM :
MOL FOR: C19 H44 N4 O2
MOL WT : 360.59
--------------------------- PCKOCWIN v1.66 Results ---------------------------
First Order Molecular Connectivity Index ........... : 11.701
Non-Corrected Log Koc .............................. : 6.8452
Fragment Correction(s):
12 Nitrogen to Carbon (aliphatic) (-N-C).. : -1.4904
2 Aliphatic Alcohol (-C-OH) ........... : -3.0386
Corrected Log Koc .................................. : 2.3162
Estimated Koc: 207.1
Key result
Type:
Koc
Value:
207.1 dimensionless
pH:
7
Conclusions:
Koc calculated: 207.1

Description of key information

PCKOCWIN v1.66

Koc 207.1

log Koc: 2.3162

Key value for chemical safety assessment

Koc at 20 °C:
207.1

Additional information