1-Butanone, 3-(dodecylthio)-1-[(1R,2S)-2,6,6-trimethyl-3-cyclohexen-1-yl]-, rel-

Endpoint summary

Description of key information

Physico-chemical properties were determined from experimental testing, or derived from QSARs. Some endpoints were waived, based on chemical structure.

The substance is liquid at ambient temperature, much less dense than water, with very low volatility.

In water, despite very low true solubility, it easily forms stable suspensions.

Bioaccumulation potential should be limited by the extreme hydrophobic partition coefficient for the parent substance, and degradation products being of low concern: among the three identified, two are considered to be under ionised form at environmental pH, the third one is apolar, all have log Kow < 4 (CLP threshold).

It decomposes upon heating. It is NOT classified as hazardous with regard to physical hazards, based on CLP criteria.

Additional information

Summary of relevant physico-chemical properties:

Endpoint (method)	Data
Appearance (visual)	Colourless to pale yellow, slightly viscous, liquid.
Freezing point (OECD102/EC A1/BS4633, crystallising point)	19°C
Boiling point (OECD103/EC A2, capillary (Siwoloboff))	Decomposes before boiling from 294°C
Relative density (OECD109/EU A3, oscillating densitymeter)	D^204= 0.921
Vapour pressure (OECD104/EC A4, VP balance)	0.0075 mPa at 25°C
Partition coefficient (TLC, slow-stir-like, HPLC for parent, QSAR for metabolites)	Log Kow ca 9.5 for parent. May be too high for bioaccumulation potential. Degradation products are expected to have low potential for bioaccumulation (=< 3.6).
Water solubility (flask-like or diffusion for parent, QSAR for metabolites)	< 0.5 µg/L for parent (true solubility), but forming suspensions. Degradation products DD-ma and DD-mp respectively ca 85 and 47 mg/L (QSAR), but anticipated to ionise and to increase up to ca 27 and 8.6 g/L at environmental pH (>=5). Degradation product DD is estimated to have a solubility of ca 40 mg/L.
Surface tension (data waiving)	Not required (based on low solubility, chemical structure, and not a desired property).
Flammability:
Flash Point (EU A9/ISO 3679, closed cup)	181°C
Auto-Ignition Temperature (EU A15/IEC 79-4)	256°C
Contact with air/water (data waiving)	No pyrophoric properties expected, or release of flammable gas. (based on structure and experience).
Self-heating (data waiving)	Unlikely for liquids (and method not applicable)
Explosive properties (data waiving)	No explosive properties anticipated (based on chemical structure assessment).
Oxidising properties (data waiving)	No oxidising properties anticipated (based on chemical structure assessment).
Self-reactive properties (data waiving)	No potential. (based on chemical structure)
Organic peroxide (data waiving)	Not a peroxide. (based on chemical structure)
Dissociation constant	pKa = 3.56 and 4.33 respectively for DD-ma and DD-mp. Both degradation products will be mainly under their ionised form at environmental pH (5-9), and totally ionised in alkaline media (pH>7). No ionisable function for parent and degradation product DD.