Allyl acetoacetate

Endpoint summary

Additional information

Appearance/ Physical state/ Colour:

On the basis of physical observation and using the sense of smell, allyl acetoacetate was found to be a colourless organic liquid with characteristic odour at 27°C and 955 hPa.

Melting point/ Freezing point:

According to GESTIS Database, the freezing point of allyl acetoacetate is estimated to be -70 deg C.

Boiling point:

The boiling point of allyl acetoacetate by the distillation method was found to be 112 degC at the atmospheric pressure of 955 hPa. No decomposition of allyl acetoacetate was observed at this boiling point.This value is equivalent to 118.831 deg C at 101325 Pa.

Density :

The density of allyl acetoacetate by the mass by volume method was found to be 0.953 g/cm3 at room temperature of 27 °C .This value is eqivalent to 0.705 g/cm3 at a temperature of 20 deg C.

Particle size distribution:

In accordance with Column 2 of Annex VII, this end point was considered for waiver since the chemical allyl acetoacetate is a liquid and shall be used in liquid i.e. non-solid form and hence the study is scientifically unjustified.

Vapour pressure :

Using the weight of evidence approach; the available data from various sources indicates the vapour pressure value of allyl acetoacetate to range between 0.402 to 0.642 mm Hg. For the purpose of chemical safety assessment, the vapour pressure has been considered to be 0.642 mm Hg. This value is equivalent to 85.59 Pa at 25oC.

Partition coefficient:

The experimental value of octanol water partition co-efficient (Log Pow) of allyl acetoacetate is 0.1461 at 27 degC and at pH 5.82.This value indicates that allyl acetoacetate is slightly hydrophilic in nature.

Water solubility:

The experimental value of the water solubility of allyl acetoacetate was found to be 80 mg/L at 27 degC indicating that it is slightly soluble in water.

Solubility in organic solvents/Fat solubility:

The experimental value of solubility of allyl acetoacetate in methanol at 27 degC was found to be 400 mg/L indicating that this substance is moderately soluble in methanol whereas the experimental value of solubility of allyl acetoacetate in Petroleum ether at 27 degC was found to be 200 mg/L indicating that this substance is moderately soluble in petroleum ether.The solubility value of allyl acetoacetate in methanol at 20 °C is equivalent to 296.29 mg/L

Surface tension:

The surface tension of allyl acetoacetate is estimated to be 30.8589992523193 mN/m at 25 deg C.At 20 degC, this value is equivalent to 24.686 mN/m.

Flash point:

The flash point of a substance is the lowest temperature at which it can form an ignitable mixture in air. The flash point of allyl acetoacetate was estimated to be 59.3 degC at 955 hPa. This value is equivalent to 62.91 deg C at 101325 Pa. The supporting study shows value slightly different from the key study which could be due to the difference in the operating conditions. However for the purpose of the dossier and chemical safety assessment, the key study value shall be used.

Auto flammability:

The temperature at which a substance catches fire without the help of a source of ignition such as on exposure to air is the basic principle based on which we arrive at a conclusion that the substance allyl acetoacetate is non flammable in nature and so it does not possess the property of self ignition.

Flammability:

From the experimental values of flammability, allyl acetoacetate ignited when the temperature was 950 degC . Thus it can be concluded that allyl acetoacetate is flammable only at high temperature of about 950 degC. However since such high temperatures are not found under normal circumstances of transportation and use, allyl acetoacetate was considered non-flammable for chemical safety assessment.

Explosiveness:

In accordance with Column 2 of REACH Annex VII, this end point was considered for waiver based on the structural assessment of the substance. Examination of the structure of allyl acetoacetate indicates that there are no chemical groups associated with explosive properties. Hence, this end point is considered for waiver.

Oxidising properties:

Allyl acetoacetate was found to have mild oxidising property since 47.5 ml of KMnO4 was required for getting the end point of the redox titration for 100 g of allyl acetoacetate. This value is not considered to be high enough to classify allyl acetoacetate as an oxidising liquid

Stability in organic solvents and identity of relevant degradation products:

Allyl acetoacetate was found to be unstable in organic solvent dichloro methane and degradation products (Diacetylacetone & 2H Pyran – 2-One, 3-acetyl – 4, hydroxyl – 6 methyl) were formed after 24 hours as evident from the GC-MS chromatogram obtained at 0 hours and that obtained after 24 hours.

Dissociation constant:

The experimental average pKa value for allyl acetoacetate was found to be 0.0000000712 at 27 deg C. indicating that the substance has got dissociation properties. This value is equivalent to 0.0000000527 at 20 deg C.

Viscosity :

The dynamic viscocity of allyl acetoacetate was found to be 13.408 mPa s (dynamic) at 27 deg C.The viscocity is equivalent to 9.931 mPa s at 20 deg C.