TITLE

Physical and Chemical Properties

of (Lot #9147-34 H#14)

STUDY COMPLETION DATE

24 September 2013

PERFORMING LABORATORY

PAGES

8

[ ]

[ ]

[ ]
2

TABLE OF CONTENTS

 PAGE(S)

Title Page 1

Table of Contents 2

Summary of Results 3

Objective 4

Adsorption-Desorption 4

Boiling Point 5

Density 5

Flash Point 5

Melting Point 6

Octanol/Water Partition Coefficient 6

Vapor Pressure 7

Water Solubility 7-8
3 

SUMMARY OF RESULTS

(Lot #9147-34 H#14)

Adsorption-Desorption 

 Adsorption Coefficient, Log Koc 2.94

Boiling Point Decomposition begins at 

(Thermogravimetric Analysis, TGA) 190°C; consumed by 350°C 

Density 1.1530 g/mL at 15.56°C 

Flash Point 180°C 

Melting Point (Pour Point) 264°K (-9°C)

Octanol/Water Partition Coefficient Log Kow range: 1.40-2.61

Vapor Pressure 2.92 x 10-9 Pa at 20°C 

 (4.23 x 10-13 psi at 20°C)

Water Solubility 7.45 x 10-1 g/L at 25°C

[ ]

5 

BOILING POINT

A thermogravimetric analysis (TGA, ILT Test Code 10305) was used to determine rate of sample 

weight change as a function of temperature to collect decomposition and oxidation information for 

. 

The sample was placed on a platinum pan suspended above a balance beam. The pan and 

beam were covered with a glass envelope, placed into a furnace in a nitrogen atmosphere, and 

the sample weight was monitored as the furnace temperature increased from 30 to 898°C.

 

The TGA profile of is shown below. Decomposition begins at approximately 190°C and 

the test material is consumed by 350°C. 

DENSITY

Equipment employed for determination of density as outlined in OECD Guideline 109 include an 

oscillating densitometer. The density of was determined by ILT Test Code 10510, 

Density by ASTM D 4052. 

The U-shaped sample cell, housed in a thermostatically-controlled chamber, was

electromagnetically excited to oscillate at its natural frequency. When the sample was introduced 

into the cell, the mass of the sample changed the frequency of the cell’s oscillation and a 

microprocessor calculated the density from this change. The density was directly displayed via a 

digital readout.

The density of at 15.56°C is 1.1530 g/mL. 

FLASH POINT

ILT Test Code 10330 - ASTM D 92, Cleveland Open Cup Tester was used to determine the flash 

point of . An aliquot of was added to a test cup and heated. An ignition source 

was directed across the cup at regular intervals until a flash was detected. 

The flash point of is 180°C.

[ ]

[ ]

[ ]

[ ]

[ ]

[ ] [ ]

[ ]
6 

MELTING POINT

Section 20 of OECD Guideline 102 states pour point is a suitable method for oily substances with 

low melting temperatures. Although ASTM D 97 is referenced in the Appendix of Guideline 102, 

ASTM D 5950 using an automatic apparatus offers better repeatability and reproducibility relative 

to ASTM D 97. was analyzed by ILT Test Code 10603, Pour Point by ASTM D 5950. 

The sample was heated then inserted into the automatic pour point apparatus. The sample was 

cooled according to the cooling profile listed in Table 1 of ASTM D 5950 and examined at 1°C 

intervals. The lowest temperature at which movement of the sample was detected by the 

automatic equipment was displayed as the pour point. 

The pour point of is 264°K (-9°C). 

OCTANOL/WATER PARTITION COEFFICIENT

OECD Guideline 117 was used to determine the octanol/water partition coefficient of . 

Because is and 

 t log Kow values are reported. 

An Agilent high performance liquid chromatograph (HPLC) was employed for reverse phase 

analysis using a Zorbax XDB-C18 column and a UV detector. A mobile phase of 62% 

methanol/38% water was used at a flow rate of 1.0 mL/min. Six reference substances with 

known log Kow values (cited from literature sources) ranging from 0.5 to 3.6 were used to 

generate a calibration curve. 

The chromatogram for is shown below with eluting first and the corresponding log 

Kow values are presented in the following table. 

[ ]

[ ]

[ ]

[ ] [ ] [ ] [ ]

[ ]

[ ]

[ ] [ ]

[ ]

[ ]

[ ]

[ ]
7 

VAPOR PRESSURE

OECD Guideline 104 states vapor pressure may be calculated if the vapor pressure is expected 

to be less than 10 Pa. A different calculation method than the one detailed in Guideline 104’s 

Appendix, however, was deemed more appropriate for this sample type. The Maxwell-Bonnell 

method (Crude Oil-Petroleum Products-Process Flowsheets, Wauquier, Jean-Pierre, Institut 

Francais du Petrole Publications, Editions Technip, 1995) was developed for pure hydrocarbons 

and petroleum fractions whose normal boiling points and specific gravity are known. Using the 

Maxwell-Bonnell calculation in conjunction with a correlation from distillation data (software by 

Simulation Sciences ProVision, v.10) represents an approach to compute vapor pressures for 

broad boiling mixtures. This method has been proposed to the Bay Area Air Quality Management 

District (BAAQMD, San Francisco Bay Area, California, USA) by the Western States Petroleum 

Association (USA) as an alternative to ASTM D 323 and D 5191 (vapor pressure determination 

by Reid Method and Mini Method respectively) for chemicals expected to have very low vapor 

pressures. 

Directly measured properties of , API gravity (ASTM D 4052) and high temperature 

simulated distillation, were used to calculate the vapor pressure by the Maxwell-Bonnell/ProVision 

method. The vapor pressure for at 20°C was calculated to be 2.92 x 10-9 Pa

(4.23 x 10-13 psi).

WATER SOLUBILITY

OECD Guideline 105 (shake flask and column elution) was used to determine the water solubility 

of . Triplicate aliquots of the test material in water were weighed into vials, shaken at 

30°C for two weeks, and then allowed to settle for 24 hrs at 25°C. 

The amount of in water was determined using an Agilent high performance liquid 

chromatograph (HPLC) and UV detector. The method employed a linear gradient mobile of 25%

tetrahydrofuran (THF)/75% water to 100% THF over 7 minutes at a flow rate of 1 mL/min, a 150 

mm by 4.6 mm 5 μm XDB-C18 column, and a sample injection volume of 0.2 μL. A calibration 

curve was generated by measuring the UV signal at 230 nm.

Chromatograms of a calibration standard and the water soluble fraction of are shown 

below. The values for the triplicate fractions were measured and averaged. The water solubility 

of was determined to be 7.45 x 10-1 g/L at 25°C. 

[ ]

[ ]

[ ]

[ ]

[ ]

[ ]
8 

Calibration Standard

Water Soluble Fraction of 

[ ]

[ ]

[ ]

[ ]