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

Bioaccumulation: aquatic / sediment

Administrative data

Endpoint:

bioaccumulation: aquatic / sediment

Type of information:

calculation (if not (Q)SAR)

Remarks:

Migrated phrase: estimated by calculation

Adequacy of study:

supporting study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: see 'Remark'

Remarks:

Data estimated by BCFBAF v 3.01 (EPIWEB v 4.1) which uses a valid calculation method; test substance was found to fall in the applicability domain of this method and results are adequate for the purpose of classification and labelling and/or risk assessment

Data source

Reference

Reference Type:

other: Software estimation by calculation

Title:

Unnamed

Year:

2013

Report date:

2013

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

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

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

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

IUPAC Name:

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

Test conditions

Details on estimation of bioconcentration:

Using the experimentally determined weighted-average log Kow of 6.46, EPI Suite estimates that “Fatty acids, C16-18 (even numbered) (linear and branched) and C18 unsatd. (linear and branched), reaction products with diethanolamine” has a BCF of < 360 L/kg , exhibiting a low potential for bioaccumulation.

Results and discussion

Any other information on results incl. tables

CAS Number: 52794-79-3

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) :  ------

 

Bioaccumulation Estimates (BCFBAF v3.01):

  Log BCF from regression-based method = 2.555 (BCF = 358.9 L/kg wet-wt)

  Log Biotransformation Half-life (HL) = -0.4885 days (HL = 0.3247 days)

  Log BCF Arnot-Gobas method (upper trophic) = 1.936 (BCF = 86.29)

  Log BAF Arnot-Gobas method (upper trophic) = 1.943 (BAF = 87.62)

      log Kow used: 6.46 (user entered)

Applicant's summary and conclusion

Conclusions:

Fatty acids, C16-18 (even numbered) (linear and branched) and C18 unsatd. (linear and branched), reaction products with diethanolamine” is calculated to have an estimated BCF of < 360 L/kg .

Executive summary:

Using the experimentally determined weighted-average log Kow of 6.46, EPI Suite estimates that “Fatty acids, C16-18 (even numbered) (linear and branched) and C18 unsatd. (linear and branched), reaction products with diethanolamine” has a BCF  of < 360 L/kg , exhibiting a low potential for bioaccumulation.