Dioctyl sebacate

Adsorption / desorption

Link to relevant study record(s)

Reference

Endpoint:

adsorption / desorption

Remarks:

adsorption

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Justification for type of information:

Data is from computational model developed by USEPA

Qualifier:

according to guideline

Guideline:

other: Modeling database

Principles of method if other than guideline:

Prediction done using KOCWIN Program (v2.00)

GLP compliance:

not specified

Type of method:

other: MCI Method

Media:

soil

Specific details on test material used for the study:

- Name (IUPAC): 1,10-dioctyl decanedioate
- Molecular formula: C26H50O4
- Molecular weight: 426.677 g/mol
- Smiles notation: C(=O)(OCCCCCCCC)CCCCCCCCC(=O)OCCCCCCCC
- InChl: 1S/C26H50O4/c1-3-5-7-9-15-19-23-29-25(27)21-17-13-11-12-14-18-22-26(28)30-24-20-16-10-8-6-4-2/h3-24H2,1-2H3
- Substance type: Organic
- Physical state: liquid (colourless to light yellow)

Radiolabelling:

not specified

Test temperature:

25 deg.C

Analytical monitoring:

not specified

Key result

Type:

Koc

Value:

467 700 L/kg

Temp.:

25 °C

Remarks on result:

other: Log Koc= 5.6699 (estimated by MCI method)

Transformation products:

not specified

KOCWIN Program (v2.00) Results:

==============================

SMILES : O=C(OCCCCCCCC)CCCCCCCCC(=O)OCCCCCCCC

CHEM  :

MOL FOR: C26 H50 O4

MOL WT : 426.69

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

 

Koc Estimate from MCI:

---------------------

First Order Molecular Connectivity Index ........... : 14.702

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 8.2639

Fragment Correction(s):

2  Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939

Corrected Log Koc .................................. : 5.6700

 

Estimated Koc: 4.677e+005 L/kg  <===========

Validity criteria fulfilled:

not specified

Conclusions:

The Soil Adsorption Coefficient i.e. Koc value of test chemical 1,10-dioctyl decanedioate (CAS No. 2432-87-3) was estimated using EPI suite KOCWIN Program (v2.00) as 467700L/kg (log Koc= 5.6699) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical 1,10-dioctyl decanedioate has very strong sorption to soil and therefore have negligible migration potential to ground water.

Executive summary:

The Soil Adsorption Coefficient i.e. Koc value of test chemical 1,10-dioctyl decanedioate (CAS No. 2432-87-3) was estimated using EPI suite KOCWIN Program (v2.00) as 467700L/kg (log Koc= 5.6699) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical 1,10-dioctyl decanedioate has  very strong sorption to soil and therefore have negligible migration potential to ground water.

Description of key information

The Soil Adsorption Coefficient i.e. Koc value of test chemical 1,10-dioctyl decanedioate (CAS No. 2432-87-3) was estimated using EPI suite KOCWIN Program (v2.00) as 467700 L/kg (log Koc= 5.6699) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical 1,10-dioctyl decanedioate has  very strong sorption to soil and therefore have negligible migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:

467 700

Additional information

Various predicted data for the target compound of 1,10-dioctyl decanedioate(CAS No: 2432-87-3) and supporting weight of evidence study for its read across chemical were reviewed for the Adsorption end point which are summarized as below.

In a prediction done by using using EPI suite KOCWIN Program (v2.00) the Soil Adsorption Coefficient i.e. Koc value of test chemical 1,10-dioctyl decanedioate (CAS No. 2432-87-3) was estimated to be 467700 L/kg (log Koc= 5.6699) by means of MCI method at 25 deg. C.

Next prediction done by using Adsorption Coefficient module (v12.1.0.50374) program of (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017) module the Soil Adsorption Coefficient i.e Koc value of test substance 1,10-dioctyl decanedioate (CAS no. 2432-87-3) was estimated to be Koc 8703213 dimensionless (log Koc= 6.9396).

Another prediction done by using Sci Finder database of American Chemical Society (ACS, 2017) the soil adsorption co-efficient i.e.,  Koc value of test chemical 1,10-dioctyl decanedioate(CAS no. 2432-87-3) was estimated to be 6850000 dimensionless (log Koc = 6.8356) at pH 1-10 at temperature 25 deg.C.

Last prediction done by using Chemspider-ACD/Phy chem suite of Royal Society of Chemistry, 2017 the soil adsorption co-efficient i.e., Koc value of test substance 1,10-dioctyl decanedioate (CAS no. 2432-87-3) was estimated to be 5205616 dimensionless (log Koc= 6.7164) at pH 5.5 and 7.4 and temperature 25 deg.C .

In a supporting weight of evidence study from Hazardous Substance Data Bank (HSDB, 2017) of read across chemical 1,6-bis(2-ethylhexyl) hexanedioate (CAS no. 103-23-1) Koc value was estimated by using a structure estimation method based on molecular connectivity indices .The estimated Koc value is 49000 dimensionless and log Koc is 4.6901.

In another supporting weight of evidence study from same source as mentioned above (HSDB, 2017) of read across chemical didodecyl 3,3'-sulfanediyldipropanoate (CAS no. 123-28-4) Koc value was estimated by using a structure estimation method based on molecular connectivity indices. The estimated Koc value is 9000000 dimensionless and log Koc is 6.9542.

On the basis of above results for target chemical 1,10-dioctyl decanedioate (CAS no. 2432-87-3) (from EPI suite, ACD labs, Sci Finder database and Chemspider 2017) and for its read across chemicals (From authoritative database HSDB) it can be concluded that the log Koc value of test substance 1,10-dioctyl decanedioate ranges from 5.6699 to 6.9396 indicating that the chemical 1,10-dioctyl decanedioate has very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.

[LogKoc: 5.6699]