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EC number: 279-420-3 | CAS number: 80206-82-2
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- 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 adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction: QSAR method cited as reliable in the REACH guidance
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR model
- GLP compliance:
- no
- Remarks:
- not relevant
- Type of method:
- other: QSAR model
- Media:
- other: QSAR model
- Radiolabelling:
- no
- Test temperature:
- QSAR model
- Analytical monitoring:
- no
- Type:
- Koc
- Value:
- 422.3
- Remarks on result:
- other: Estimate from MCI:
- Type:
- log Koc
- Value:
- 2.626
- Remarks on result:
- other: Koc Estimate from MCI
- Type:
- Koc
- Value:
- 2 245
- Remarks on result:
- other: Estimate from Log Kow
- Type:
- log Koc
- Value:
- 3.351
- Remarks on result:
- other: Estimate from Log Kow:
- Validity criteria fulfilled:
- yes
- Conclusions:
- KOCWIN predicts a Koc value of 422.3 L/kg (log Koc 2.6256)
The log of the adsorption coefficient (KOC) of Alcohols, C12-14 was estimated to be log KOC = 2.6256 which is equal to a KOC value of 422.3 using the KOCWIN v2.00 QSAR method. Estimate from MCI.
The log of the adsorption coefficient (KOC) of Alcohols, C12-14 was estimated to be log KOC = 3.3512 which is equal to a KOC value of 2245 using the KOCWIN v2.00 QSAR method. Estimate from Log Kow. - Executive summary:
The log of the adsorption coefficient (KOC) of Alcohols, C12-14 was estimated to be log KOC = 2.6256 which is equal to a KOC value of 422.3 using the KOCWIN v2.00 QSAR method. Estimate from MCI.
The log of the adsorption coefficient (KOC) of Alcohols, C12-14 was estimated to be log KOC = 3.3512 which is equal to a KOC value of 2245 using the KOCWIN v2.00 QSAR method. Estimate from Log Kow.
Reference
KOCWIN Program (v2.00) Results:
==============================
SMILES : CCCCCCCCCCCCO
CHEM : Alcohols, C12-14
MOL FOR: C13 H28O
MOL WT : 193-203
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 6.414
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.9435
Fragment Correction(s):
1 Aliphatic Alcohol (-C-OH) ........... : -1.3179
Corrected Log Koc .................................. : 2.6256
Estimated Koc: 422.3 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (experimental DB) ......................... : 5.13
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.7627
Fragment Correction(s):
1 Aliphatic Alcohol (-C-OH) ........... : -0.4114
Corrected Log Koc .................................. : 3.3512
Estimated Koc: 2245 L/kg <===========
Description of key information
The log of the adsorption coefficient (KOC) of Alcohols, C12-14 was estimated to be log KOC = 2.6256 which is equal to a KOC value of 422.3 using the KOCWIN v2.00 QSAR method. Estimate from MCI.
The log of the adsorption coefficient (KOC) of Alcohols, C12-14 was estimated to be log KOC = 3.3512 which is equal to a KOC value of 2245 using the KOCWIN v2.00 QSAR method. Estimate from Log Kow.
Key value for chemical safety assessment
- Koc at 20 °C:
- 2 245
Additional information
The log of the adsorption coefficient (KOC) of Alcohols, C12-14 was estimated to be log KOC = 3.3512 which is equal to a KOC value of 2245 using the KOCWIN v2.00 QSAR method.
KOCWIN Program (v2.00) Results:
==============================
SMILES : CCCCCCCCCCCCO
CHEM : Alcohols, C12-14
MOL FOR: C13 H28O
MOL WT : 193-203
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 6.414
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.9435
Fragment Correction(s):
1 Aliphatic Alcohol (-C-OH) ........... : -1.3179
Corrected Log Koc .................................. : 2.6256
Estimated Koc: 422.3 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (experimental DB) ......................... : 5.13
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.7627
Fragment Correction(s):
1 Aliphatic Alcohol (-C-OH) ........... : -0.4114
Corrected Log Koc .................................. : 3.3512
Estimated Koc: 2245 L/kg <===========
[LogKoc: 3.3512]
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