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Physical & Chemical properties

Partition coefficient

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Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2009
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSAR (ACDLabs) used for estimation, and acceptable in accordance with REACH Annex XI.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Guideline:
other: QSAR (ACDLabs) used and acceptable in accordance with REACH Annex XI.
Principles of method if other than guideline:
QSAR (ACDLabs)
GLP compliance:
not specified
Type of method:
other: QSAR (ACDLabs) used and acceptable in accordance with REACH Annex XI.
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
0.36
Temp.:
25 °C
pH:
7
Details on results:
No pH data entry for QSAR. PH assumed to be neutral.
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2009
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSAR (EPISUITE KOWIN) used for estimation, and acceptable in acordance with REACH Annex XI.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Guideline:
other: QSAR (EPISUITE KOWIN) used and acceptable in accordance with REACH Annex XI.
Principles of method if other than guideline:
QSAR estimation
GLP compliance:
not specified
Type of method:
other: QSAR (EPISUITE-KOWIN)
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
1.49
Temp.:
25 °C
pH:
7
Details on results:
No pH data entry for QSAR. pH assumed to be neutral.

CAS Number: 000105-08-8
 SMILES : OCC(CCC(C1)CO)C1 
CHEM   : 1,4-Cyclohexanedimethanol
 MOL FOR: C8 H16 O2  MOL WT : 144.22 
------------------------------ EPI SUMMARY (v4.00) -------------------------- 
 Physical Property Inputs:
 Log Kow (octanol-water):   ------
 Boiling Point (deg C)  :   285.50
 Melting Point (deg C)  :   34.62
 Vapor Pressure (mm Hg) :   ------
 Water Solubility (mg/L):   ------
 Henry LC (atm-m3/mole) :   ------ 
 KOWWIN Program (v1.67) Results: =============================== 
 Log Kow(version 1.67 estimate): 1.49  
SMILES : OCC(CCC(C1)CO)C1 
CHEM   : 1,4-Cyclohexanedimethanol 
MOL FOR: C8 H16 O2  MOL WT : 144.22 
-------+-----+--------------------------------------------+---------+--------
 TYPE  | NUM |        LOGKOW FRAGMENT DESCRIPTION         |  COEFF  |  VALUE  
-------+-----+--------------------------------------------+---------+--------
 Frag  |  6  |  -CH2-   [aliphatic carbon]                | 0.4911  |  2.9466
 Frag  |  2  |  -CH     [aliphatic carbon]                | 0.3614  |  0.7228
 Frag  |  2  |  -OH     [hydroxy, aliphatic attach]       |-1.4086  | -2.8172
 Factor|  1  |  Multi-alcohol correction                  | 0.4064  |  0.4064
 Const |     |  Equation Constant                         |         |  0.2290
 -------+-----+--------------------------------------------+---------+--------
 Log Kow   =   1.4876
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2009
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSAR (SPARC software) used for estimation in accordance with REACH Annex XI.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Guideline:
other: QSAR (SPARC) used and acceptable in accordance with REACH Annex XI.
Principles of method if other than guideline:
QSAR (SPARC software) used for estimation.
GLP compliance:
not specified
Type of method:
other: QSAR (SPARC) used in accordance with REACH Annex XI.
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
0.68
Temp.:
25 °C
pH:
7
Details on results:
SPARC software used for estimation. pH assumed neutral.

Description of key information

Estimation of Log Kow from 3 different QSAR models.

Key value for chemical safety assessment

Log Kow (Log Pow):
1.49
at the temperature of:
20 °C

Additional information

The Log Kow of this material was estimated using 3 different QSAR models. SPARC estimated a value of 0.68 at a temperature of 25C. ACD Labs estimated a value of 0.36 at a temperature of 25C. EPISUITE-KOWIN estimated a value of 1.49, at a temperature of 25C.