Fatty acids, C16-18 and C18-unsatd., branched and linear, reaction products with diethanolamine

Adsorption / desorption

Administrative data

Endpoint:

adsorption / desorption: screening

Remarks:

other: Adsorption estimated

Type of information:

calculation (if not (Q)SAR)

Remarks:

Migrated phrase: estimated by calculation

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Data estimated by KOCWIN v2.00 (EPIWEB v 4.1). KOCWIN v2.00 uses a valid estimation method; test substance the results are adequate for the purpose of classification and labeling and/or risk assessment.

Data source

Reference

Reference Type:

other: Software

Title:

KOCWIN v2.00 (EPIWEB v 4.1) estimation for “Fatty acids, C16-18 (even numbered) (linear and branched) and C18 unsatd. (linear and branched), reaction products with diethanolamine”

Author:

U.S. Environmental Protection Agency

Year:

2012

Bibliographic source:

US EPA. [2012]. Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.1. United States Environmental Protection Agency, Washington, DC, USA.

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals

Principles of method if other than guideline:

Using the Kow method provided by the KOCWIN v2.00 program. An estimated value of the Koc was calculated for Isooctadecanamide, N,N-bis(2-hydroxyethy)- . as thi sis one of the major components of “Fatty acids, C16-18 (even numbered) (linear and branched) and C18 unsatd. (linear and branched), reaction products with diethanolamine”, this estimate has been read across from Isooctadecanamide, N,N-bis(2-hydroxyethy)- to Fatty acids, C16-18 (even numbered) (linear and branched) and C18 unsatd. (linear and branched), reaction products with diethanolamine”

Test material

Test material information

Constituent 1

Reference substance name:

Isooctadecanamide, N,N-bis(2-hydroxyethy)-.

IUPAC Name:

Isooctadecanamide, N,N-bis(2-hydroxyethy)-.

Details on test material:

- Name of test material (as cited in study report): Isooctadecanamide, N,N-bis(2-hydroxyethy)-.

Results and discussion

Partition coefficients

Phase system:

other: Estimated weighted avergae Koc

Type:

other: Estimated weighted avergae Koc

Value:

4 247 L/kg

Any other information on results incl. tables

RESULT DETAILS:

 

1. Isooctadecanamide, N,N-bis(2-hydroxyethy)-.

SMILES : O=C(N(CCO)CCO)CCCCCCCCCCCCCCC(C)C

CHEM : Isooctadecanamide, N,N-bis(2 -hydroxyethyl)-

MOL FOR: C22 H45 N1 O3

MOL WT : 371.61

Physical Property Inputs:

   Log Kow (octanol-water):  6.46

   Boiling Point (deg C) :  ------

   Melting Point (deg C) :  -9.00

   Vapor Pressure (mm Hg) :  7.5E-006

   Water Solubility (mg/L):  ------

   Henry LC (atm-m3/mole) :  ------

--------------------------- KOCWIN v2.00 Results ---------------------------

 

Koc : 1218 L/kg (MCI method)

Log Koc: 3.086 (MCI method)

Koc : 4247 L/kg (Kow method)

Log Koc: 3.628 (Kow method)

       

 

                        Estimated Koc: 4247 L/kg  <===========

 

Applicant's summary and conclusion

Conclusions:

The Koc for “Fatty acids, C16-18 (even numbered) (linear and branched) and C18 unsatd. (linear and branched), reaction products with diethanolamine” was estimated to be 4247 L/kg, from a calculated value based on the Kow method provided by the KOCWIN v2.00 program (EPIWEB v4.1) for one of the main components of this UVCB substance, Isooctadecanamide, N,N-bis(2 -hydroxyethyl)-

Executive summary:

The Koc for “Fatty acids, C16-18 (even numbered) (linear and branched) and C18 unsatd. (linear and branched), reaction products with diethanolamine” was estimated to be 4247 L/kg, from a calculated value based on the Kow method provided by the KOCWIN v2.00 program (EPIWEB v4.1) for one of the main components of this UVCB substance, Isooctadecanamide, N,N-bis(2 -hydroxyethyl)-.