Alcohols, C12-14

Endpoint summary

Additional information

Physical and chemical properties

 

Alcohols, C12-14

1.Appearance

Alcohols, C12-14 is clear to cloudy, colourless liquid at ambient temperature.

 

 2.Melting point

Using the EPI Suite Mpbwin (v.1.43) QSAR model, a Melting Point of 29.19 deg C (Mean Value) was established. Using the EPI Suite Mpbwin (v.1.43) QSAR model, a Melting Point of 12.66 deg C was established according Adapted Joback Method.

 

3.Boiling point

Using the EPI Suite Mpbwin (v.1.43) QSAR model, a Boiling Point of 272.96 deg C (estimated) was established.

 

4.Specific gravity

0.82 to 0.83

 

5.Vapour pressure

A QSAR method predicts the vapour pressure of this substance to be 0.242 Pa at 25C.

 

6.Water solubility

2.4366 mg/l (calculated)

4.533 mg/l (calculated)

Substance is predicted by QSAR method to be slightly soluble ( 2.4366 mg/l) in water. Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be slightly soluble ( 4.533 mg/l) in water.

 

7.Partition co-efficient

  5.4

Alcohols, C12-14 was determined according OECD Guideline 117. The partition coefficient of Alcohols, C12-14 was determined to be log Pow 5.4 at 25 °C and a pH of 7.1. A reliable QSAR method predicts a value for the partition co-efficient (logKow) of 4.77 for this substance.

 

   

8.Hydrolysis as a function of pH

 

As Alcohols, C12-14 is ready biodegradable a Hydrolysis study does not need to be conducted.

Hydrolysis is not expected to be an important environmental fate process since this compound lacks functional groups that hydrolyze under environmental conditions. This substance has no hydrolysable structural features and would be expected to be stable in respect of hydrolysis.

Alcohols have no hydrolysable groups and are therefore not susceptible to hydrolysis (Lyman, Reehl and Rosenblatt, 1990).

Oxidation would not be expected under normal environmental conditions.

 

  9.Adsorption/desorption

The log of the adsorption coefficient (KOC) of Alcohols, C12-14 was estimated to be log KOC = 2.6256 which is equal to a KOC value of 422.3 using the KOCWIN v2.00 QSAR method. Estimate from MCI.

The log of the adsorption coefficient (KOC) of Alcohols, C12-14 was estimated to be log KOC = 3.3512 which is equal to a KOC value of 2245 using the KOCWIN v2.00 QSAR method. Estimate from Log Kow.

 

10.Dissociation constant

A dissociation constant value of >15 was obtained using an accepted calculation method. The result is considered to be reliable.

 

 

11.Flammability

From the compositional description and the structural formula given, it can be concluded that this substance CAS 80206-82-2, (EINECS) 279-420-3 is not pyrophoric (will not ignite or emit flammable gases on contact with air, damp air, or water) nor does it exhibit the property of flammability (will not easily burn when ignited or contribute to the combustion of other materials). There are no functional groups or other structural alerts present that would support any concern that this substance should be classified as dangerous according to the criteria for evaluating flammability, which is furthermore confirmed by long term handling experience.

 

12.  Flash point

A closed cup flash point value of 140ºC is reported in a collection of reliable data which has been subject to peer-review . The result is considered to be reliable.

 

13.Explosiveness

From the compositional description and the structural formula given, it can be concluded that this substance CAS 80206-82-2, (EINECS) 279-420-3does not exhibit explosive properties (will not detonate or deflagrate, under conditions of excessive heating with or without confinement, impact, or friction to produce heat and or gas). There are no functional groups or other structural alerts associated with explosive properties or tendencies that would indicate that this substance will manifest explosive properties. Similarly, the calculated Oxygen Balance is less than -200 suggesting that testing need not be conducted and that a negative result can be predicted. Thus, this substance should not be classified as dangerous according to the criteria for explosivity, which is furthermore confirmed by long term handling experience.

 

 14.Stability In Organic Solvent

From the compositional description and the structural formula given, it can be concluded that this substance CAS 80206-82-2, (EINECS) 279-420-3 is stable in organic solvents. There are no functional groups or other structural alerts present that would indicate that this substance should be reactive or give rise to any instability under routine storage conditions or testing conditions in general. This reality is furthermore confirmed by long term handling experience in addition to observations made during subsequent downstream formulating and blending operations where this substance is also observed to be very stable.

It should be noted that this substance is not completely soluble in some very polar low molecular weight organic solvents (egs. alcohols, esters, ketones, and ethers). However, this is not the result of substance instability, and no reactions between these solvents and the functional groups present in this substance would be expected.

 

 

15.Viscosity

The viscosity of Alcohols, C12-14 was determined according ASTM D 445. The viscosity was determined to be 2.2 mm²/s at 100 °C. The viscosity was determined to be 18 mm²/s at 30 °C , 14 mm²/s at 38 °C and 10.8 mm²/s at 49 °C.

 

16.Decomposition products

Decomposition products may include the following materials: carbon dioxide, carbon monoxide

 

17.Autoignition temperature

From the compositional description, the structural formula given, it can be concluded that it is not necessary to evaluate the ignition temperature of this substance by either the Self- or Auto-Ignition testing criteria indicated in the TGD.

There are no functional groups or other structural alerts present that indicate that this substance would spontaneously ignite in air when exposed to a hot surface and thus should not be classified as dangerous with respect to this endpoint.

 This empirical evaluation is furthermore confirmed by long term handling experience. The study is therefore considered scientifically unjustified.

Therefore testing for Auto flammability does not need to be performed.

 

18.Reactivity

Reacts with oxidizing agents. Reacts with bases. Reacts with strong acids.

  

19.Composition of commercial product

 

Alcohols, C12-14 is from the category of Long Chain aliphatic Alcohols within a carbon chain length range of C6-C22. The substance (C12-14 Alcohols CAS № 80206-82-2) comprises 100% linear; >90% C12 and C14 (C12>14), <10% C16

   

20.Oxidizing properties

From the compositional description and the structural formula given, it can be concluded that this substance CAS 80206-82-2, (EINECS) 279-420-3 does not exhibit oxidizing properties (will not cause or contribute to the combustion of other materials by virtue of its own inherent oxidation or reduction potential). There are no functional groups or other structural alerts present that would indicate that this substance would promote oxidation and thus should not be classified as dangerous according to the criteria for evaluating oxidizing properties. Furthermore, this is confirmed by long term handling experience.

   

  

Table    Summary of physico-chemical properties

 

Property	Value	References
Physical state	Liquid	Verschueren, K., 2001
Substance type	Organic	Verschueren, K., 2001
Color	clear to cloudy,colourless	Verschueren, K., 2001
Molecular Weight	193-203 g/mol	EPA, 2011
Melting point	29.19 °C (calculated)	USEPA, 2011
Boiling point	272.96 °C (calculated)	USEPA, 2011
Vapour pressure	0.245 Pa at 25C.	USEPA, 2011
Water solubility	2.4366 mg/l (calculated) 4.533 mg/l (calculated)	EPA, 2011
Dissociation constant (pKa)	>15 (calculated )	Hilal SH,et al., 1995
Partition coefficient n-octanol/water (log value)	log Kow= 5.4 log Kow= 4.77 (calculated)	22,2005 USEPA, 2011
Half-life in air	0.588 days = 7.054 hours	USEPA, 2011
Henry Law Constant	1.54E-004 atm-m3/mole (1.56E+001 Pa-m3/mole).	USEPA, 2011