Reaction mass of 4-isopropylidene-1-methylcyclohexene and 1-isopropyl-4-methyl-7-oxabicyclo[2.2.1]heptane and 1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane

Partition coefficient

Description of key information

The partition coefficient was derived from literature and QSAR values of the constituents and the main impurities of the substance.
The partition coefficient of terpinolene multiconstituent is stated to be 3.7 at 20°C.

Key value for chemical safety assessment

Log Kow (Log Pow):

3.7

at the temperature of:

20 °C

Additional information

In a weight of evidence approach, literature data and QSAR values were gathered for the constituents and the main impurities of terpinolene multiconstituent representing 80% of the substance.

The composition of the substance was taken into account and log Kow of terpinolene multiconstituent was derived using a ponderate mean based on constituent/impurity contribution. The result is used as key value for chemical assessment.

Constituent/Impurity	Distribution %*	log Kow	Constituent contribution**
terpinolene***	37.5	4.33	1.624
1,4 -cineole	25	2.84	0.71
1,8 -cineole	17.5	2.84	0.497
l-limonene	10	4.35	0.435
d-limonene	10	4.35	0.435
terpinolene multiconstituent	100		3,7

* Sum of the five molecules considered as 100%

** Constituent contribution = predicted log Kow x % of the substance

** Several data were available for terpinolene monoconstituent; the value included in the above table is the arithmetic mean of the gathered values.

Another way to present the results is to list the relative presence of the chemical structures with a given log Kow range:

log Kow range	% of constituent/impurity
log Kow < 3	42.5
3 ≤ log Kow < 4.5	57.5
4.5 ≤ log Kow < 6	-
6 ≤ log Kow < 8	-
8 ≤ log Kow	-