S-allyl O-pentyl dithiocarbonate

Endpoint summary

Description of key information

Physical and chemical properties

 

S-allyl O-pentyl dithiocarbonate

1.Appearance

S-allyl O-pentyl dithiocarbonate is a yellow oily liquid with a slight pungent odour.

 

 2.Odour

Pungent

 

3.Melting point

Using the EPI Suite Mpbwin (v.1.43) QSAR model, a Melting Point of 50.88  deg C (Weighted Value) was established.

 

4.Boiling point

Using the EPI Suite Mpbwin (v.1.43) QSAR model, a Boiling Point of 280.51 deg C (estimated) was established.

 

5.Specific gravity

The  relative density of S-allyl O-pentyl dithiocarbonate is 1.037 measured at  at 20 degree celcius .

 

 6.Vapour pressure

A QSAR method predicts the vapour pressure of this substance to be 0.421 Pa  at 25C.

 

7.Water solubility

Substance is predicted by QSAR method to be  slightly soluble ( 5.6719 mg/l) with water. Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be slightly soluble ( 59.63 mg/l) with water. Interpretation of results: slightly soluble (0.1-100 mg/L)

 

8.Partition co-efficient

A reliable QSAR method predicts a value for the partition co-efficient (logKow) of 3.33 for this substance.

 

9.Hydrolysis as a function of pH

S-allyl O-pentyl dithiocarbonate was hydrolytically stable (half life > 1 year) specified by the OECD Guidelines.Hydrolysis does not appear to be significant dissipation pathway for S-allyl O-pentyl dithiocarbonate.

 10.Adsorption/desorption

The log of the adsorption coefficient (KOC) of S-allyl O-pentyl dithiocarbonate was estimated to be log KOC = 2.1858 which is equal to a KOC value of 153.4 using the KOCWIN v2.00 QSARmethod. This value indicates that S-allyl O-pentyl dithiocarbonate will be adsorbed by organic carbon in soil.

S-allyl O-pentyl dithiocarbonate can be classified to be of very high mobility in soil according these results and does not have a high potential for adsorption to soil. S-allyl O-pentyl dithiocarbonate adsorbs strongly to sulphide minerals but has less affinity for surfaces in general.The KOC value of 153.4 also suggest this conclusion.

 

11.Dissociation constant

 A dissociation constant value of >8.5 was obtained using an accepted calculation method. The result is considered to be reliable.

 

 12.Flammability

Theclassification is made becauseCarbon disulphide and Pentan-1-ol/Amyl alcohol  are both reagents used in the manufacture of S-allyl O-pentyl dithiocarbonatewhichareflammable.

Carbon disulphide (CAS number 75–15–0)  is both reagents used in the manufacture of S-allyl O-pentyl dithiocarbonate. Therefore, Carbon disulphide (CAS number 75–15–0) need to be considered in the assessment of S-allyl O-pentyl dithiocarbonate. CS2 is flammable in a range between 1.3 and 50 % (v/v) in air.

Pentan-1-ol/Amyl alcohol   is flammable in a range between 1.2 and 10 % (v/v) in air. Pentan-1-ol/Amyl alcohol  is both reagents used in the manufacture of S-allyl O-pentyl dithiocarbonate. Therefore, pentan-1-ol/Amyl alcohol need to be considered in the assessment of S-allyl O-pentyl dithiocarbonate.

13.Decomposition temperature

Not determined

 

14.Decomposition products

Carbon monoxide; cardon dioxide; oxides of nitrogen; oxides of sulphur (includes sulphur di and tri oxides)

 

15.Autoignition temperature

 

Not applicable to S-allyl O-pentyl dithiocarbonate which in the presence of heat produces  carbon disulphide.  Carbon disulphide (CAS number 75–15–0) is the major decomposition product and has a low autoignition point and is highly flammable.

CS2 has an auto flammability temperature of 99 oC at ambient pressure  

Due to the decomposition of S-allyl O-pentyl dithiocarbonate when is heated this substance is not considered to exhibit Auto flammability but the major decomposition product Carbon disulphide (CAS number 75–15–0) have to be considered.  Therefore testing for Auto flammability  does not need to be performed

 

 

16.Reactivity

Stable

 

17.Incompatible materials

Oxidising materials. The product is corrosive to copper and brass.

   

18.Oxidizing properties

This product no has oxidizing properties.

An oxidizing substance is one that, while in itself not necessarily combustible, may cause or contribute to the combustion of other material.

Oxidising substances generally act by yielding oxygen; however, those that release active halogens can also react as oxidants.

Due to the absence of chemical groups associated with oxidizing properties or other structural alerts this substance is not considered to exhibit oxidizing properties.

 But xanthates are susceptible to oxidation and can reacts with oxidising agents to form dixanthogens.

 

19.Explosivity

This product no has explosive properties.

 From the compositional description and the structural formula given, it can be concluded that this substanceS-allyl O-pentyl dithiocarbonatedoes 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.

 

20.Viscosity

The viscosity of the test substance was measured using a rotational spindle method at 20 degrees C. The viscosity of the test substance was <2.2 mPa · s .

21.Dissociation constant

A dissociation constant value of >8.5 was obtained using an accepted calculation method.

22.Flash point

A closed cup flash point value of 113.1ºC is reported in a collection of reliable data which has been subject to peer-review . The result is considered to be reliable.