4,8-Dimethyl-2,5,7,10-tetraoxaundecane

Adsorption / desorption

Link to relevant study record(s)

Reference

Endpoint:

adsorption / desorption, other

Type of information:

(Q)SAR

Adequacy of study:

key study

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 limited documentation / justification

Justification for type of information:

1. SOFTWARE
KOCWIN
2. MODEL (incl. version number)
v2.00
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
COCC(C)OCOC(C)COC
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
A reliable QSAR model was used to calculate the adsorption/desorption potential of 4,8-dimethyl-2,5,7,10-tetraoxaundecane. Koc values were calculated using the KOCWIN v2.00 module embedded within the EPISuite computer model.
KOCWIN estimates Koc with two separate estimation methodologies: (1) estimation using first-order Molecular Connectivity Index (MCI) and (2) estimation using log Kow (octanol-water partition coefficient). The latter was used with an experimental Kow value.
5. APPLICABILITY DOMAIN
According to the KOCWIN documentation, there is currently no universally accepted definition of model domain. In general, the intended application domain for all models embedded in EPISuite is organic chemicals. The MW of 4,8-dimethyl-2,5,7,10-tetraoxaundecane is within the range of the test chemicals.

Principles of method if other than guideline:

4,8-Dimethyl-2,5,7,10-tetraoxaundecane Koc was estimated from its log Kow using KOWWIN v2.00.

GLP compliance:

no

Type of method:

other: QSAR calculation

Key result

Type:

Koc

Value:

20.39 L/kg

Remarks on result:

other: QSAR calculation

Output from KOCWIN V2.00

SMILES : COCC(C)OCOC(C)COC
CHEM :
MOL FOR: C9 H20 O4
MOL WT : 192.26
--------------------------- KOCWIN v2.00 Results ---------------------------

Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 6.202
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.8329
Fragment Correction(s):
4 Ether, aliphatic (-C-O-C-) .......... : -3.4864
Corrected Log Koc .................................. : 0.3465
Over Correction Adjustment to Lower Limit Log Koc ... : 1.0000

Estimated Koc: 10 L/kg <===========

Koc Estimate from Log Kow:
-------------------------
Log Kow (User entered ) ......................... : 1.35
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 1.6718
Fragment Correction(s):
4 Ether, aliphatic (-C-O-C-) .......... : -0.3624
Corrected Log Koc .................................. : 1.3094

Estimated Koc: 20.39 L/kg <===========

Validity criteria fulfilled:

yes

Conclusions:

Koc of 4,8-Dimethyl-2,5,7,10-tetraoxaundecane was calculated to be 20.39 L/kg.

Executive summary:

Koc of 4,8-Dimethyl-2,5,7,10-tetraoxaundecane was calculated to be 20.39 L/kg. It was estimated from its experimental log Kow (1.35) using KOCWIN v2.00 (EPISUITE, US EPA).

Description of key information

Koc of 4,8-Dimethyl-2,5,7,10-tetraoxaundecane was calculated to be 20.39 L/kg. It was estimated from its experimental log Kow (1.35) using KOCWIN v2.00 (EPISUITE, US EPA).

Key value for chemical safety assessment

Koc at 20 °C:

20.39