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Environmental fate & pathways

Adsorption / desorption

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Administrative data

Endpoint:
adsorption / desorption, other
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE
EPISUITE

2. MODEL (incl. version number)
ECOSAR v1.11

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(C)(c3ccc(cc3)O)c2ccc(cc2)OC1C(O1)CCLC(CNCCN)N

Data source

Reference
Reference Type:
other company data
Title:
Unnamed
Year:
2016
Report date:
2016

Materials and methods

Test guideline
Qualifier:
no guideline available
Principles of method if other than guideline:
- Software tool(s) used including version: KOCWIN
Method: MCI

Test material

Constituent 1
Chemical structure
Reference substance name:
EDA-BADGE-EDA
Cas Number:
854009-15-7
Molecular formula:
C25H40N4O4
IUPAC Name:
EDA-BADGE-EDA
Constituent 2
Chemical structure
Reference substance name:
EDA-BADGE-EDA-BADGE-EDA
Molecular formula:
C48H72N6O8
IUPAC Name:
EDA-BADGE-EDA-BADGE-EDA
Constituent 3
Chemical structure
Reference substance name:
EDA-BADGE α-glycol
Molecular formula:
C23H34N2O5
IUPAC Name:
EDA-BADGE α-glycol
Constituent 4
Reference substance name:
reaction product of 2,2'-[(1-methylethylidene)bis(4,1-phenyleneoxymethylene)]bisoxirane and ethylene diamine
IUPAC Name:
reaction product of 2,2'-[(1-methylethylidene)bis(4,1-phenyleneoxymethylene)]bisoxirane and ethylene diamine
Constituent 5
Reference substance name:
Unidentified reaction product of 2,2'-[(1-methylethylidene)bis(4,1-phenyleneoxymethylene)]bisoxirane and ethylene diamine
IUPAC Name:
Unidentified reaction product of 2,2'-[(1-methylethylidene)bis(4,1-phenyleneoxymethylene)]bisoxirane and ethylene diamine
Test material form:
liquid: viscous

Results and discussion

Adsorption coefficient
Key result
Type:
Koc
Value:
93.6 L/kg
Remarks on result:
other: QSAR Prediction value

Applicant's summary and conclusion

Validity criteria fulfilled:
not applicable
Conclusions:
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 14.87 L/kg (MCI method)
Log Koc: 1.172 (MCI method)
Koc : 0.5664 L/kg (Kow method)
Log Koc: -0.247 (Kow method)

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