Amides, C16-18 (even numbered) saturated and C18 unsaturated, N,N'-[[(2-hydroxyethyl)imino]di-2,1-ethanediyl]bis-, ethoxylated (1-2.5 mol)

Adsorption / desorption

Link to relevant study record(s)

Reference

Endpoint:

adsorption / desorption, other

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2018

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

Remarks:

EPISUITE TM (US EPA)

Justification for type of information:

The EPI (Estimation Programs Interface) Suite™ is a Windows®-based suite of physical/chemical property and environmental fate estimation programs developed by EPA’s and Syracuse Research Corp. (SRC). EPI Suite™ is a screening-level tool.

KOCWIN™: Formerly called PCKOCWIN™, this program estimates the organic carbon-normalized sorption coefficient for soil and sediment; i.e. KOC. KOC is estimated using two different models: the Sabljic molecular connectivity method with improved correction factors; and the traditional method based on log KOW.

HYDROWIN™ Estimates aqueous hydrolysis rate constants and half-lives for the following chemical classes: esters, carbamates, epoxides, halomethanes, selected alkyl halides, and phosphorus esters. Estimates rate constants for acid- and base-catalyzed hydrolysis, but with the exception of phosphorus esters, not neutral hydrolysis. In addition, HYDROWIN™ identifies a variety of chemical structure classes for which hydrolysis may be significant (e.g. carbamates) and gives relevant experimental data.

Principles of method if other than guideline:

QSAR

Specific details on test material used for the study:

SMILES: CCCCCCCCCCCCCCCCCC(=O)(NCCN(CCO)CCNC(=O)(CCCCCCCCCCCCCCCCC))

Radiolabelling:

no

Computational methods:

The EPI (Estimation Programs Interface) Suite™ is a Windows®-based suite of physical/chemical property and environmental fate estimation programs developed by EPA’s and Syracuse Research Corp. (SRC). EPI Suite™ is a screening-level tool.

KOCWIN™: Formerly called PCKOCWIN™, this program estimates the organic carbon-normalized sorption coefficient for soil and sediment; i.e. KOC. KOC is estimated using two different models: The Sabljic molecular connectivity method with improved correction factors; and the traditional method based on log KOW.

Type:

log Koc

Value:

9.427 dimensionless

Remarks on result:

other: QSAR

Value: K_OC= 2.673E+009 l/kg (Log K_OC= 9.427). Remarks: Estimation based on MCI method, by the PCKOCWIN™ v1.66 module of EPI Suite™ v.3.20.

Conclusions:

Value: KOC= 2.673E+009 l/kg (Log KOC= 9.427). Remarks: Estimation based on MCI method, by the PCKOCWIN™ v1.66 module of EPI Suite™ v.3.20.

Executive summary:

Koc was estimated using the PCKOCWIN™ v1.66 module of EPI Suite™ v.3.20. This program estimates the organic carbon-normalized sorption coefficient for soil and sediment; i.e. Koc. Koc is estimated using two different models: the Sabljic molecular connectivity method with improved correction factors; and the method based on log Kow. The results of the MCI method were chosen, since they are independent from the determination of the octanol-water partition coefficient. The resulting KOC values based on MCI method is 2.673E+009 L/kg.

Description of key information

Value: K_OC=2.673E+009l/kg (Log K_OC=9.427). Remarks: Estimation based on MCI method, by the PCKOCWIN™ v1.66 module of EPI Suite™ v.3.20.

Key value for chemical safety assessment

Koc at 20 °C:

2 673 000 000

Additional information

[LogKoc: 9.427]