1-Propanol, 3-[[3-[[[3-(acetyloxy)-2,2-dimethylpropylidene]amino]methyl]-3,5,5-trimethylcyclohexyl]imino]-2,2-dimethyl-, 1-acetate

Water solubility

Link to relevant study record(s)

Reference

Endpoint:

water solubility

Data waiving:

study scientifically not necessary / other information available

Justification for data waiving:

the study does not need to be conducted because the substance is hydrolytically unstable at pH 4, 7 and 9 (half-life less than 12 hours)

Description of key information

The substance hydrolysis fast in contact with water, thus it was technically not feasible to perform the study. To assess this endpoint, the water solubility of Aldehyde A, the hydrolysis product, was used. The water solubility was determined to be 59.2 g/L at 20 °C.

Key value for chemical safety assessment

Water solubility:

59.2 mg/L

at the temperature of:

20 °C

Additional information

The hydrolysis of the test substance pH = 4, 6, 7 and 9 (at room temperature) was investigated using FIMS (Flow Injection Mass Spectrometry). Short- and long-term measurements show that the test substance hydrolysed faster at pH 4, 6, 7 than at pH 9 and that the hydrolysis reaction occurred at pH 7 within a few minutes. The compounds isophorone diamine (protonated form, MH+ = 171.18558) and Aldehyde A (protonated form, MH+ = 145.08592) were formed during the hydrolysis reaction of the test item.

FIMS data showed that at pH = 4 after 6.2 minutes no signals of the test substance could be detected. Thus the hydrolysis half-live at pH = 4 was considered to be < 6.2 minutes. At pH = 6 and 7 after 2 minutes only a weak signal of the test substance could be detected. Thus the hydrolysis half-live at pH = 6 and 7 was considered to be < 2 minutes. At pH = 9 after 90 minutes no signal of the test substance could be detected. Thus the hydrolysis half-live at pH = 9 was considered to be < 90 minutes. As key value for chemical risk assessment the half-life for hydrolysis was set to 2 minutes (worst case at pH 7). Please refer to IUCLID Section 5.1.2 for more details.

In conclusion, the key value for chemical safety assessment of water solubility is based on the hydrolysis product Aldehyde A. It was determined to be 59.2 g/L at 20 °C.