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2-Bromo-3,3,3-Trifluoropropene

Physicochemical Properties

HLS study number: WAG0005

Version ID: Final

Issue date: 12 July 2012
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UK
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Table of Contents

Sponsor and Test Facility...................................................................................................... 2

Compliance with Good Laboratory Practice .......................................................................... 6

Quality Assurance Statement................................................................................................ 7

Contributing Scientists .......................................................................................................... 8

Summary .............................................................................................................................. 9

1. Introduction ................................................................................................................ 10

1.1 Objective......................................................................................................... 10

1.2 Regulatory compliance ................................................................................... 10

1.3 Study schedule ............................................................................................... 10

1.4 Maintenance of records .................................................................................. 10

2. Test Substance .......................................................................................................... 11

3. Experimental Procedures ........................................................................................... 12

3.1 Freezing temperature...................................................................................... 12

3.1.1 Method................................................................................................ 12

3.1.2 Definition and units.............................................................................. 12

3.1.3 Apparatus............................................................................................ 12

3.1.4 Procedure ........................................................................................... 12

3.1.5 Results................................................................................................ 12

3.1.6 Conclusion .......................................................................................... 12

3.2 Boiling temperature......................................................................................... 13

3.2.1 Method................................................................................................ 13

3.2.2 Definition and units.............................................................................. 13

3.2.3 Apparatus............................................................................................ 13

3.2.4 Procedure ........................................................................................... 13

3.2.5 Results................................................................................................ 14

3.2.6 Conclusion .......................................................................................... 14

3.3 Relative density .............................................................................................. 15

3.3.1 Method................................................................................................ 15

3.3.2 Definition and units.............................................................................. 15

3.3.3 Apparatus............................................................................................ 15

3.3.4 Reagents............................................................................................. 15

3.3.5 Procedure ........................................................................................... 15

3.3.6 Results................................................................................................ 15

3.3.7 Conclusion .......................................................................................... 15
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Table of Contents - continued

3.4 Vapour pressure ............................................................................................. 16

3.4.1 Method................................................................................................ 16

3.4.2 Definition and units.............................................................................. 16

3.4.3 Apparatus............................................................................................ 16

3.4.4 Procedure ........................................................................................... 16

3.4.5 Calculations ........................................................................................ 17

3.4.6 Results................................................................................................ 17

3.4.7 Conclusion .......................................................................................... 17

3.5 Surface tension............................................................................................... 22

3.5.1 Method................................................................................................ 22

3.5.2 Definition and units.............................................................................. 22

3.5.3 Apparatus............................................................................................ 22

3.5.4 Test solution preparation..................................................................... 22

3.5.5 Procedure ........................................................................................... 23

3.5.6 Results................................................................................................ 23

3.5.7 Conclusion .......................................................................................... 23

3.6 Water solubility ............................................................................................... 24

3.6.1 Definition and units.............................................................................. 24

3.6.2 Preliminary test ................................................................................... 24

3.6.3 Procedure for the definitive test........................................................... 24

3.6.4 HPLC conditions ................................................................................. 24

3.6.5 Preparation of calibration..................................................................... 25

3.6.6 Calculations ........................................................................................ 25

3.6.7 Results and discussion........................................................................ 25

3.6.8 Conclusion .......................................................................................... 25

3.7 Partition coefficient ......................................................................................... 29

3.7.1 Definition and units.............................................................................. 29

3.7.2 Preliminary estimation......................................................................... 29

3.7.3 Method................................................................................................ 29

3.7.4 Procedure ........................................................................................... 29

3.7.5 HPLC conditions ................................................................................. 30

3.7.6 Results................................................................................................ 30

3.7.7 Conclusion .......................................................................................... 30

3.8 Flash point...................................................................................................... 35

3.8.1 Method................................................................................................ 35

3.8.2 Definition and units.............................................................................. 35

3.8.3 Apparatus............................................................................................ 35

3.8.4 Procedure ........................................................................................... 35

3.8.5 Calculation .......................................................................................... 35

3.8.6 Results................................................................................................ 36

3.8.7 Conclusion .......................................................................................... 36

3.9 Explosive properties ....................................................................................... 37

3.9.1 Assessment of explosive properties .................................................... 37

3.9.2 Conclusion .......................................................................................... 37
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Table of Contents - continued

3.10 Auto-ignition temperature (liquids and gases)................................................. 38

3.10.1 Method................................................................................................ 38

3.10.2 Definition and units.............................................................................. 38

3.10.3 Apparatus............................................................................................ 38

3.10.4 Procedure ........................................................................................... 38

3.10.5 Results................................................................................................ 38

3.10.6 Conclusion .......................................................................................... 38

3.11 Oxidising properties ........................................................................................ 39

3.11.1 Assessment of oxidising properties ..................................................... 39

3.11.2 Conclusion .......................................................................................... 39

3.12 Soil adsorption................................................................................................ 40

3.12.1 Definition and units.............................................................................. 40

3.12.2 Method................................................................................................ 40

3.12.3 Procedure ........................................................................................... 40

3.12.4 HPLC conditions ................................................................................. 41

3.12.5 Results................................................................................................ 42

3.12.6 Conclusion .......................................................................................... 42

List of Annexes

Annex 1 Eye Research Centre GLP Compliance Statement 2011 .............................47


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Contributing Scientists

2-Bromo-3,3,3-trifluoropropene: Physicochemical properties

Study management

P Sydney BSc MSc

Study Director 

Product Chemistry

Other responsible staff

L Lawson MChem

Scientist

Product Chemistry

S Cage HNC

Scientist

Product Chemistry

S Fox

Scientist

Product Chemistry

A Keep

Scientist

Product Chemistry
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Summary

A study was performed to determine some physicochemical properties of the test substance, 

2-Bromo-3,3,3-trifluoropropene. The methods followed are amongst those described in 

Commission Regulation (EC) No. 440/2008 and the OECD Guidelines for the Testing of 

Chemicals. The physicochemical properties which have been determined in this study are 

detailed below, together with the result obtained for each test.

EC OECD Test Result

method no. method no.

A.1 102 Freezing temperature Less than -50°C

A.2 103 Boiling temperature 34C

A.3 109 Relative density (D )

20

4 1.65

A.4 104 Vapour pressure 82000 Pa at 25°C

A.5 115 Surface tension 72.0 mN/m (1 g/l solution)

A.6 105 Water solubility 1.0 g/l

A.8 117 Partition coefficient Log10Pow = 2.7

A.9 - Flash point None determined before the sample 

boiled

A.14 - Explosive properties

(theoretical assessment)

Not explosive

A.15 - Auto-ignition temperature

(liquids and gases)

None below 400C

A.21 - Oxidising properties 

(theoretical assessment)

Non-oxidising

C.19 121 Soil adsorption Log10Koc = 2.2
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1. Introduction

1.1 Objective

This study was designed to determine some physicochemical properties of the test substance, 

2-Bromo-3,3,3-trifluoropropene. Information on physicochemical properties is important in 

the assessment of the potential effects of a substance both at work and in the environment.

1.2 Regulatory compliance

The study was conducted in accordance with accepted principles in order to meet the 

requirements of Commission Regulation (EC) No. 440/2008 and the OECD Guidelines for 

the Testing of Chemicals.

1.3 Study schedule 

Study initiation date : 09 November 2011

Experimental start date : 28 November 2011

Experimental completion date : 22 March 2012

Study completion date : 12 July 2012

1.4 Maintenance of records

Primary data from the tests, and a copy of the final report, are stored in the archives of 

Huntingdon Life Sciences.
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2. Test Substance

Identity: 2-Bromo-3,3,3-trifluoropropene

Chemical structure: F

F

F

CH2

Br

CAS number: 1514-82-5

Appearance: Clear liquid with a slight yellow tint

Storage conditions: Room temperature

Lot number: KgF080

Purity: 99.9% excluding stabilisers

Stabilisers:

Expiry date: 01 August 2012

Date received: 12 September 2011
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3. Experimental Procedures

3.1 Freezing temperature (EC Method A.1, OECD Method 102)

3.1.1 Method

The freezing point was determined in a suitable apparatus in accordance with British 

Standard Method BS4633 - Method for the Determination of Crystallizing Point (1970).

3.1.2 Definition and units

The freezing temperature of a substance is defined as the temperature (°C) at which the phase 

transition from liquid to solid state, at normal atmospheric pressure, takes place.

3.1.3 Apparatus

Seta Freezing Point Apparatus, Stanhope Seta Ltd.

Calibration: The apparatus is regularly calibrated by determination of the freezing points of 

reference materials.

3.1.4 Procedure

The Dewar flask was filled with a freezing mixture of acetone/solid carbon dioxide and the 

sample tube filled to a suitable depth. The sample was stirred continuously and the 

temperature was measured at intervals.

3.1.5 Results

The test substance did not solidify as the temperature was decreased from ambient 

temperature down to -50°C. The sample was still liquid at -50°C, which is the minimum 

temperature achievable with the apparatus.

3.1.6 Conclusion

The freezing temperature of 2-Bromo-3,3,3-trifluoropropene was determined to be less than 

-50°C.
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3.2 Boiling temperature (EC Method A.2, OECD Method 103)

3.2.1 Method

The boiling temperature was determined by the Siwoloboff method.

3.2.2 Definition and units

The standard boiling temperature is defined as the temperature (°C) at which the pressure of

the saturated vapour of a liquid is equal to the standard pressure.

3.2.3 Apparatus

Melting/boiling point apparatus: Model B-545, Buchi.

Calibration: The apparatus is regularly calibrated by determination of the boiling points of

reference materials. 

3.2.4 Procedure

A boiling tube (3.2 mm diameter) was filled to a height of approximately 5 to 10 mm with the 

sample and a boiling capillary was immersed, open end first.

The boiling tube containing the sample and the boiling capillary was inserted into the sample 

holder and the temperature was raised to approximately 10°C below the anticipated boiling 

point.

The temperature was then raised at approximately 1°C/min and the temperature noted at 

which a rapid continuous stream of bubbles was seen emerging from the inverted open end of 

the capillary. This temperature represents the boiling point.
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3.2.5 Results

The results of duplicate boiling point determinations on 2-Bromo-3,3,3-trifluoropropene were 

as follows:

Barometric pressure: 1025 mbar 

Boiling point (C)

Observed Pressure corrected*

Run 1 34.7 34.4

Run 2 34.6 34.3

*Pressure correction

Cb = Tb + 0.00009 (1013-Pb)(273 + Tb)

where Cb is the corrected boiling point (oC)

Pb is the ambient barometric pressure (mbar)

and Tb is the observed boiling point (C)

3.2.6 Conclusion

The boiling temperature of 2-Bromo-3,3,3-trifluoropropene was determined to be 34.4°C at 

1013 mbar (1 atm).
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3.3 Relative density (EC Method A.3, OECD Method 109)

3.3.1 Method

The relative density of 2-Bromo-3,3,3-trifluoropropene was determined relative to purified 

water using a density meter at 20C.

3.3.2 Definition and units

The relative density (D4

T

) of solids and liquids is defined as the ratio of the mass of a volume 

of substance to be examined, determined at T°C, and the mass of the same volume of water at 

4°C.

3.3.3 Apparatus

Density meter: Model DA-100M, Mettler Toledo

3.3.4 Reagents

Water: Purified by reverse osmosis and deionising

3.3.5 Procedure

Test temperature: 20°C

The instrument calibration was verified by measurement of purified water at the test 

temperature. 

The test substance was then introduced to the oscillator tube in the density meter via syringe 

and the density recorded when the value had stabilised. The test was performed in duplicate.

3.3.6 Results

The density of water at the test temperature was determined to be 0.998 g/ml, in good 

agreement with the known value of 0.998 g/ml, thus confirming correct calibration of the 

instrument.

Subsequently, duplicate measurements of the density of the test substance of 1.653 g/ml and 

1.653 g/ml were recorded, yielding a mean value of 1.653 g/ml. This is equivalent to a 

relative density value of 1.653 (relative to the density of water at 4C).

3.3.7 Conclusion

The relative density (D )

20

4

of 2-Bromo-3,3,3-trifluoropropene was found to be 1.65.
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3.4 Vapour pressure (EC Method A.4, OECD Method 104)

3.4.1 Method

The vapour pressure of 2-Bromo-3,3,3-trifluoropropene was determined at temperatures 

between 273 and 293K (0 and 20C) by the static measurement procedure.

3.4.2 Definition and units

The vapour pressure of a substance is defined as the saturation pressure above a solid or 

liquid substance. At the thermodynamic equilibrium, the vapour pressure of a pure substance 

is a function of temperature only. The SI unit of pressure is the Pascal (Pa).

3.4.3 Apparatus

Static vapour pressure apparatus (Figure 1)

Manometer fluid: mercury

Pumping system: high vacuum pump, Edwards

3.4.4 Procedure

Leak rate determination:

Before use for vapour pressure determination, the leak rate of the apparatus was checked.

The apparatus was evacuated to minimum pressure at room temperature with the sample 

isolation valve V1 in the open position (no sample present). The leak rate was then 

determined by closing V2, discontinuing the vacuum pumping, and measuring the increase in 

pressure over a specified period. The leak rate was found to be sufficiently low (0.5 Pa per 

minute) to allow the test to proceed.

Vapour pressure determination:

The sample container was approximately half filled with 2-Bromo-3,3,3-trifluoropropene, 

attached to the apparatus and cooled with liquid nitrogen. The apparatus was then evacuated

to minimum pressure, with the fine control valve (FCV) closed and the isolation valves V1

and V2 open, in order to degas the sample.

Valves V1 and V2 were then simultaneously closed and the sample container introduced into a 

constant temperature water bath, the vacuum pumping having been discontinued. The initial 

pressure of the system was recorded. After being allowed to equilibrate at test temperature for 

10 minutes, the resulting displacement of the manometer fluid was then adjusted by the 

introduction of air through the fine control valve until the manometer balance was restored. 

The pressure was again recorded. Two runs were performed between temperatures of 273 and 

293K (0 and 20C). 

The performance of the apparatus was checked by measurement of the reference substance, 

acetone.
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3.4.5 Calculations

The vapour pressure, Vp (Pa), of the sample at each test temperature was calculated thus:

Vp (Pa) = Pressure balanced (Pa) - Pressure unbalanced (Pa)

The vapour pressure of 2-Bromo-3,3,3-trifluoropropene at 298K was extrapolated from a plot 

of log10Vp against 1/T.

3.4.6 Results

A measured value of 32000 Pa at 25C was obtained for the vapour pressure of the reference 

substance, acetone, in good agreement with the literature value of 30800 Pa (LIDE, D.R., 

Handbook of Chemistry and Physics, CRC Press, 75th Edition, 1994).

The full results of the two runs for 2-Bromo-3,3,3-trifluoropropene are presented in Tables 1 

and 2, with a graphical representation in Figure 2.

Run 1 Run 2

Correlation: -0.9993 -0.9999

Slope: -1380 -1427

Intercept: 9.539 9.700

Vp (Pa) at 25°C: 81000 82000

The data gave a mean vapour pressure value of 68000 Pa at 20°C. Linear extrapolation of the 

data results in 82000 Pa at 25oC.

3.4.7 Conclusion

The test substance, 2-Bromo-3,3,3-trifluoropropene, was found to have a vapour pressure of 

82000 Pa at 25°C.
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Figure 1 Static vapour pressure apparatus

Key:

A Pressure gauge

B Vacuum

C Sample

D Manometer fluid

E Air

FCV Fine control valve

V1, V2 Isolation valves
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Table 1 Determination of the vapour pressure of 2-Bromo-3,3,3-trifluoropropene (Run 1)

Temperature Temperature 1/Temperature Vapour pressure Log10

(°C) (K) (1/K) (Pa) vapour pressure

0 273 0.00366 31000 4.49

5 278 0.00360 37000 4.57

10 283 0.00353 46000 4.66

15 288 0.00347 56000 4.75

20 293 0.00341 68000 4.83
20

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Table 2 Determination of the vapour pressure of 2-Bromo-3,3,3-trifluoropropene (Run 2)

Temperature Temperature 1/Temperature Vapour pressure Log10

(°C) (K) (1/K) (Pa) vapour pressure

0 273 0.00366 30000 4.48

5 278 0.00360 37000 4.57

10 283 0.00353 46000 4.66

15 288 0.00347 56000 4.75

20 293 0.00341 68000 4.83
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Figure 2 Plot of log10Vp versus 1/T for 2-Bromo-3,3,3-trifluoropropene

4.45

4.50

4.55

4.60

4.65

4.70

4.75

4.80

4.85

4.90

0.00335 0.00340 0.00345 0.00350 0.00355 0.00360 0.00365 0.00370

Log10

Vp

1/K

Run 1

Run 2
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3.5 Surface tension (EC Method A.5, OECD Method 115)

3.5.1 Method

The surface tension of a 1 g/l aqueous solution was determined with a surface tension torsion 

balance using the OECD harmonised ring method.

3.5.2 Definition and units

Surface tension () is defined as the free surface enthalpy per unit of surface area and is 

reported in N/m (SI units) or mN/m (SI subunit).

3.5.3 Apparatus

Surface tension torsion balance: Torsion Balance for Surface and Interfacial Tension 

Measurement, White Electrical Instrument Co., 

Malvern Link, Worcs.

Ring dimensions: Ring radius 6.37 mm

Wire radius 0.150 mm

Calibration: The calibration factor, øb, by which all instrument readings shall be multiplied, 

was determined in accordance with:

øb =

 

o 

g





where

o = value cited in the literature for the surface tension of water (mN/m) at the test 

temperature

g = measured value of the surface tension of water (mN/m) at that test temperature

Literature value for the surface tension of water at 20C (o) = 72.7 mN/m.

Measured surface tension of water at 20C (g) = 72.0 mN/m.

Therefore, the calibration factor, øb = 1.01

3.5.4 Test solution preparation

Test substance (approximately 50 mg) was added to purified water (50 ml) in a volumetric 

flask and the sample was tightly sealed and ultrasonicated for 30 minutes until the sample 

was dissolved, before re-equilibration at 20oC and measurement. Duplicate samples were 

prepared in this manner.
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3.5.5 Procedure

The test vessel was half filled with liquid, put on the tensiometer test platform, and raised so 

that the ring was just below the liquid surface. The platform was lowered to draw a lamella 

from the liquid surface. The maximum force which arose just before the lamella was torn off 

is the surface tension and was recorded. Measurements were made at intervals until a 

constant value (to within 0.5 mN/m) was recorded.

3.5.6 Results

Test temperature: 20°C

Solution concentration: 1 g/l

Solution age: Prepared immediately before measurement

Initial values for the surface tension were obtained as soon as possible after transfer of the 

aqueous solution to the measurement vessel.

Time Surface tension (mN/m)

(minutes) Measured Calibration corrected

A B A B

0 72.0 72.5 72.7 73.2

5 72.0 72.0 72.7 72.7

10 72.0 72.0 72.7 72.7

15 72.0 72.0 72.7 72.7

20 72.0 72.0 72.7 72.7

25 72.0 72.0 72.7 72.7

30 72.0 72.0 72.7 72.7

Overall mean calibration corrected surface tension = 73.0 mN/m

Harkins-Jordan* corrected value = 72.0 mN/m

3.5.7 Conclusion

The surface tension of a 1 g/l aqueous solution of 2-Bromo-3,3,3-trifluoropropene was found 

to be 72.0 mN/m. As the result was greater than 60 mN/m, the test substance was not

considered to be surface active.

*HARKINS, W.D. and JORDAN, H.F., J. Amer. Chem. Soc. 52, 1751 (1930).
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3.6 Water solubility (EC Method A.6, OECD Method 105)

3.6.1 Definition and units

The solubility in water is specified by the saturation mass concentration of the substance in 

water, and is a function of temperature. Solubility is specified in units of mass per volume of 

solution, and is reported as grams/litre (g/l). 

3.6.2 Preliminary test

A preliminary test was conducted by shaking a known mass (approximately 100 mg) of the 

test substance with increasing volumes of purified water and visually assessing dissolution. 

The solubility of 2-Bromo-3,3,3-trifluoropropene was estimated to be between 200 and 

1000 mg/l and a definitive test was subsequently performed by the flask method.

3.6.3 Procedure for the definitive test

Wheaton vials containing approximately 300 mg of 2-Bromo-3,3,3-trifluoropropene and 

30 ml of purified water were purged with nitrogen, sealed and mixed at 20°C for 1, 2 and 

3 days. On each occasion, after the samples had been removed from the mixer and allowed 

to stand for 30 minutes, an aliquot (1 ml) of each upper aqueous phase was diluted to volume 

(20 ml) with mobile phase for analysis by high performance liquid chromatography (HPLC). 

The pH of an undiluted portion of each sample was measured.

3.6.4 HPLC conditions

Instrument: Agilent 1200 Series Liquid Chromatograph

Column: Zorbax Eclipse XDB-C8 

(15 cm x 4.6 mm internal diameter)

Column temperature: 25oC

Mobile phase composition: Methanol:water (3:1 v/v)

Flow rate: 1.0 ml/minute

Injection volume: 10 μl

Detector: UV set at 210 nm

Retention time: Approximately 3.0 minutes
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3.6.5 Preparation of calibration

A stock calibration solution of approximate concentration 1 g/l was prepared by weighing test 

substance (approximately 25 mg) into a 25 ml volumetric flask and dissolving in and diluting

to volume with methanol.

Calibration solutions in the range 5 to 100 mg/l were prepared by dilutions of the stock 

solution with mobile phase.

3.6.6 Calculations

The concentration of 2-Bromo-3,3,3-trifluoropropene in the analysed solution (CA) was 

calculated from standards introduced before and after samples (bracketing standards) by the 

following equation:

CA (mg/l) = 

sample peak area x standard concentration (mg l)

mean peak area of bracketing standards

The concentration of 2-Bromo-3,3,3-trifluoropropene in the test solutions (CB) was then 

calculated thus:

CB (g/l) = (CA (mg/l) x dilution factor)/1000

where the dilution factor was 20 for all samples.

3.6.7 Results and discussion

The detector calibration was found to be linear over the range 0 to 100 mg/l of standard 

solutions in mobile phase with a regression coefficient of 0.9999 (Table 3, Figure 3).

Table 4 presents a summary of the results of the test and shows that the water solubility of 

2-Bromo-3,3,3-trifluoropropene was 1.01 ± 0.08 g/l. Table 5 presents the primary data for 

this test. 

There were no significant peaks in the chromatograms of blank control samples.

3.6.8 Conclusion

2-Bromo-3,3,3-trifluoropropene was found to have a water solubility of 1.0 g/l at 20C.
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Table 3 Standard calibration for 2-Bromo-3,3,3-trifluoropropene by HPLC

Standard concentration (mg/l) Peak area

99.14 691.32

79.31 554.36

59.48 414.39

39.66 265.24

19.83 132.63

9.914 61.616

4.957 32.474

Linear regression: y = 7.02x - 4.99 

(including x = 0, y = 0) r = 0.9999

x = concentration

y = peak area

Figure 3 Standard calibration for 2-Bromo-3,3,3-trifluoropropene by HPLC

0

100

200

300

400

500

600

700

800

0 10 20 30 40 50 60 70 80 90 100

Peak area

Concentration (mg/l)
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Table 4 Measurement of water solubility at 20C

Sample Time (days) Concentration Mean

number at 20°C (g/l) concentration pH

(g/l)

1A, 1B 1 0.97, 1.10 1.04 6.6, 6.5

2A, 2B 2 0.88, 0.98 0.93 7.1, 6.8

3A, 3B 3 1.04, 1.07 1.05 7.4, 7.2

Water solubility* = 1.01 ± 0.08 g/l

(C. of V. = 8%)

*Determined as the mean of all samples
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Table 5 HLPC analysis of samples from the water solubility test for 2-Bromo-3,3,3-trifluoropropene

Sample Peak area CA (mg/l) Dilution factor CB (g/l)

39.66 mg/l std 256.90 - - -

Sample 3A 341.44 51.90 20 1.04

Sample 3B 352.25 53.54 20 1.07

Sample 2A 288.04 43.78 20 0.876

Sample 2B 323.13 49.12 20 0.982

39.66 mg/l std 264.92 - - -

Sample 1A 317.02 48.47 20 0969

Sample 1B 360.37 55.09 20 1.10

39.66 mg/l std 253.92 - - -
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3.7 Partition coefficient (EC Method A.8, OECD Method 117)

3.7.1 Definition and units

The partition coefficient (P) is defined as the ratio of the equilibrium concentrations of a

dissolved substance in a two-phase system consisting of two largely immiscible solvents, in 

this case, n-octanol and water.

Pow =

C 

C 

octanol

water

The partition coefficient is usually given in the form of its logarithm to base ten (log10Pow).

3.7.2 Preliminary estimation

A value of log10Pow for 2-Bromo-3,3,3-trifluoropropene was estimated by a calculation 

method using a computer program (KOWWIN, Version 1.67, U.S. Environmental Protection 

Agency, 2000). The program estimates the log10Pow value by reference to compound 

structures for which reliable log10Pow data is available.

An estimated log10Pow value of 2.5 was calculated for 2-Bromo-3,3,3-trifluoropropene.

3.7.3 Method

Partition coefficients in the range of log10Pow between 0 and 6 can be estimated using high 

performance liquid chromatography (HPLC). This is performed on columns containing 

hydrocarbon chains (e.g. C8, C18) chemically bound onto silica. The chemicals injected onto 

the column move along it by partitioning between the mobile solvent phase and the 

hydrocarbon stationary phase, their retention being proportional to their hydrocarbon-water 

partition coefficient. The partition coefficient is deduced from the capacity factor, k, given 

by

k = 

t - t

t

r o

o

where tr is the measured retention time of sample or reference

and to is the retention time of the internal deadtime standard.

3.7.4 Procedure

In order to correlate the measured capacity factor (k) of the test material with its Pow, six 

reference materials were selected from a list of recommended compounds. These reference 

compounds were selected to have log10Pow values between 1.0 and 6.2. An internal standard 

(formamide) with no retention on the HPLC column was used to determine the deadtime of

the HPLC system.
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The following reference mixture was prepared in HPLC mobile phase.

Reference substance Known log10Pow* Concentration (mg/l)

Internal deadtime standard (I.D.S.) Deadtime only 200

Acetanilide 1.0 9.84

Nitrobenzene 1.9 9.98

Ethylbenzoate 2.6 20.6

Bromobenzene 3.0 11.9

Benzylbenzoate 4.0 11.1

DDT 6.2 21.5

*see EEC Method A8 for these values.

A solution of 2-Bromo-3,3,3-trifluoropropene (83.7 mg/l in HPLC mobile phase, and also 

containing I.D.S. at the same concentration as in the reference mixture) was prepared and 

chromatographed in duplicate, bracketed by samples of the reference mixture, using the 

following conditions.

3.7.5 HPLC conditions

Instrument: Agilent 1200 Series Liquid Chromatograph

Column: Zorbax Eclipse XDB-C8 (5 cm x 4.6 mm internal diameter)

Column temperature: 25C

Mobile phase composition: Methanol:water (3:1 v/v)

Flow rate: 1.0 ml/minute

Injection volume: 10 μl

Detector: UV set at 210 nm

3.7.6 Results

A calibration plot of log10k versus log10Pow was constructed for the reference standards 

(Table 6, Figure 4). The logarithm of the capacity factor for the test substance was then 

calculated and the log10Pow value was determined by interpolation. 

2-Bromo-3,3,3-trifluoropropene was thus determined to have a log10Pow value of 2.7 

(equivalent Pow value of 550). Figures 5 and 6 present examples of chromatograms generated 

during this test.

3.7.7 Conclusion

2-Bromo-3,3,3-trifluoropropene was found to have a log10Pow value of 2.7.
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Table 6 HPLC determination of log10Pow for 2-Bromo-3,3,3-trifluoropropene

Sample Component tr (minutes) k log10k log10Pow

Standard Run A Acetanilide 0.655 0.204 -0.690 1.0

(t0 = 0.544 minutes) Nitrobenzene 0.799 0.469 -0.329 1.9

Ethylbenzoate 1.040 0.912 -0.040 2.6

Bromobenzene 1.225 1.252 0.098 3.0

Benzylbenzoate 1.544 1.838 0.264 4.0

DDT 6.567 11.072 1.044 6.2

Sample A

(t0 = 0.544 minutes)

2-Bromo-3,3,3-

trifluoropropene 1.011 0.858 -0.066 2.7

Sample B

(t0 = 0.544 minutes)

2-Bromo-3,3,3-

trifluoropropene 1.010 0.857 -0.067 2.7

Standard Run B Acetanilide 0.657 0.203 -0.692 1.0

(t0 = 0.546 minutes) Nitrobenzene 0.801 0.467 -0.331 1.9

Ethylbenzoate 1.043 0.910 -0.041 2.6

Bromobenzene 1.227 1.247 0.096 3.0

Benzylbenzoate 1.546 1.832 0.263 4.0

DDT 6.569 11.031 1.043 6.2

Linear regression (based on mean of standard runs A and B): log10Pow = 3.07 log10k + 2.94
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Figure 4 log10k versus log10Pow calibration of standard runs A and B

0.0

1.0

2.0

3.0

4.0

5.0

6.0

7.0

-1.000 -0.500 0.000 0.500 1.000 1.500

log10

Pow

log10k
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Figure 5 Chromatogram of standard materials with log10Pow between 1.0 and 6.2

0 1 2 3 4 5 6 7 min

mAU 

0

20

40

60

80

100

 VWD1 A, Wavelength=210 nm (0PC_00F\002-0201.D) 0.544 0.655 0.799 1.040 1.225 1.544

 6.567
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Figure 6 Chromatogram of2-Bromo-3,3,3-trifluoropropene

01234567 min

mAU 0

20

40

60

80

100

120

140

 VWD1 A, Wavelength=210 nm (0PC_00F\003-0301.D) 0.544 1.011
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3.8 Flash point (EC Method A.9)

3.8.1 Method

The flash point of 2-Bromo-3,3,3-trifluoropropene was determined in duplicate using PenskyMartens closed cup flash point apparatus.

3.8.2 Definition and units

The flash point is defined as the lowest temperature (°C) at which liquid in a closed test 

vessel evolves vapour, under the conditions defined in the test method, in such amounts that a 

flammable vapour/air mixture is produced in the test vessel.

3.8.3 Apparatus

Pensky-Martens Closed Cup Flash Point apparatus.

Calibration: The apparatus and thermometers used have been regularly calibrated by means 

of reference standards covering the appropriate temperature range and found 

to be within acceptable limits.

3.8.4 Procedure

The test cup was filled with the prescribed volume of test substance. The apparatus was then 

assembled in a fume cupboard. The test flame was lit and adjusted such that it was 

approximately 4 mm in diameter. The test substance was stirred continuously except during 

the application of the test flame. The test substance was heated at 5-6°C/minute from 

approximately 23°C, the test flame applied at 1°C intervals and observations recorded.

The test was repeated using a fresh sample.

The barometric pressure was recorded.

3.8.5 Calculation

Pressure correction to flash points:

Corrected flash point = D + 0.025 (1013-P)

where D = determined flash point (°C)

P = ambient barometric pressure (mbar)

and 1013 = standard pressure (mbar)
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3.8.6 Results

The barometric pressure at the time of testing was 1031 mbar.

In the duplicate determinations, no flash was observed before the test substance appeared to 

boil at 34°C. This observation precluded obtaining a flash point value.

3.8.7 Conclusion

No flash point was determined for 2-Bromo-3,3,3-trifluoropropene before the sample boiled.

The starting temperature for this test was approximately 23°C, but this result covers all 

temperatures below the boiling point. If flammability was observed during this test, 

additional work at colder temperatures would have been conducted.
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3.9 Explosive properties (EC Method A.14)

It was considered that the test substance was not explosive and therefore an assessment of

this property was made using a theoretical consideration of its structure.

3.9.1 Assessment of explosive properties

Chemical regulatory authorities require information on the explosive properties of substances 

for classification and labelling purposes.

Test methods for the determination of explosive properties (EEC Method A14) involve 

measuring the effect of three stimuli; shock, heat and friction. The test substance is 

considered to possess explosive properties if a positive result is obtained in any one of these 

tests.

According to the United Nations Committee of Experts on the Transport of Dangerous Goods 

explosive properties are associated with the presence of certain chemical groups in a 

molecule which can react to produce a very rapid increase in temperature or pressure. Thus, 

it is possible to examine the chemical structure of a substance and ascertain whether or not 

there are any groups present that are associated with explosive properties. For this purpose a 

list of screening procedures has been published in Appendix 6 of the United Nations 

‘Recommendations on the Transport of Dangerous Goods, Manual of Tests and Criteria’.

The initial assessment of explosive properties is made by examining the chemical structures 

of the components with a list of functional groups that may indicate explosive properties in 

organic materials. This list is reproduced below:

Structural feature Examples

C-C unsaturation Acetylenes, acetylides, 1,2-dienes

C-Metal, N-Metal Grignard reagents, organo-lithium compounds

Contiguous nitrogen atoms Azides, aliphatic azo compounds, diazonium salts, hydrazines, 

sulphonylhydrazides

Contiguous oxygen atoms Peroxides, ozonides

N-O Hydroxylamines, nitrates, nitro compounds, nitroso compounds, 

N-oxides, 1,2-oxazoles

N-halogen Chloramines, fluoroamines

O-halogen Chlorates, perchlorates, iodosyl compounds

While 2-Bromo-3,3,3-trifluoropropene contains C-C unsaturation, it is a single C-C double 

bond. Explosive properties are associated with compounds having a greater degree of 

unsaturation, as listed in the examples above. From an examination of the chemical structure 

of the test substance, it was concluded that it contained no functional groups which are 

characteristic of explosive properties. 

3.9.2 Conclusion

From the assessment of the chemical structure it was established that the test substance, 

2-Bromo-3,3,3-trifluoropropene, would not have explosive properties.
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3.10 Auto-ignition temperature (liquids and gases)

(EC Method A.15)

3.10.1 Method

The auto-ignition temperature was evaluated using the method described in BS 4056.

3.10.2 Definition and units

The auto-ignition temperature is the lowest temperature at which the test substance will ignite 

when mixed with air under the conditions defined in the test method. The units are degrees 

Celsius (°C).

3.10.3 Apparatus

Furnace consisting of a refractory cylinder, manufactured by Carbolite, fitted with

thermocouples for temperature control and measurement.

3.10.4 Procedure

A known quantity of 2-Bromo-3,3,3-trifluoropropene was injected into a heated open 

Erlenmeyer flask containing air at 400°C. The contents of the flask were observed in a 

darkened room for five minutes following addition of a sample or until ignition occurred.

Ignition was not observed within five minutes so the test was prepared with differing sample 

volumes to a maximum of 1000 l. In no case was ignition observed within five minutes.

3.10.5 Results

Atmospheric pressure: 1031 mbar

Test temperature (°C) Test volume (μl) Time (s) Observation

400 70 >300 No ignition

400 1000 >300 No ignition

400 100 >300 No ignition

400 200 >300 No ignition

400 500 >300 No ignition

3.10.6 Conclusion

2-Bromo-3,3,3-trifluoropropene was determined not to auto-ignite below 400°C.
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3.11 Oxidising properties (EC Method A.21)

It was considered that the test substance was not oxidising and therefore an assessment of the 

property was made on a theoretical consideration of its structure.

3.11.1 Assessment of oxidising properties

Chemical regulatory authorities require information on the oxidising properties of substances 

for classification and labelling purposes.

Test methods for the determination of oxidising properties (EC Method A.21) involve 

measuring the potential for a material to increase the burning rate of a combustible substance. 

The burning rates are then compared to those obtained for the combustible material mixed 

with a reference oxidiser. The test substance is considered to possess oxidising properties if 

any of the test mixtures burn faster than the reference mixture.

It is possible to predict the oxidising potential of a molecule by analogy with existing 

compounds and therefore it is possible to examine the chemical structure of a substance and 

ascertain whether or not there are any groups present that are associated with oxidising 

properties. For this purpose a screening procedure has been published in Appendix 6 of the 

United Nations ‘Recommendations on the Transport of Dangerous Goods, Manual of Tests 

and Criteria’.

For organic compounds, the substance does not possess oxidising properties if it does not 

contain oxygen, fluorine or chlorine. If these atoms are present, then the substance does not 

possess oxidising properties if the atoms are chemically bonded only to carbon and hydrogen.

From an examination of the chemical structure of 2-Bromo-3,3,3-trifluoropropene, it was 

confirmed that it did contain fluorine, but only chemically bonded to carbon. Consequently,

the test substance would not be expected to possess oxidising properties.

3.11.2 Conclusion

From the assessment of the chemical structure it was established that the test substance, 

2-Bromo-3,3,3-trifluoropropene, would not have oxidising properties.
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3.12 Soil adsorption (EC Method C.19, OECD Method 121)

3.12.1 Definition and units

The adsorption coefficient is defined as the ratio between the concentration of the substance 

in the soil and the concentration of the substance in the aqueous phase, both measured when 

adsorption equilibrium is reached.

The adsorption coefficient is usually given in the form of its logarithm to base ten (log10Koc).

3.12.2 Method

The sorption behaviour of the test substance on soil can be investigated using high 

performance liquid chromatography (HPLC). This is performed on commercially available 

analytical columns packed with a solid phase containing a moderately polar stationary phase 

with lipophilic and polar moieties (e.g. cyano-propyl bonded phase). The chemicals injected 

onto the column move along it by partitioning between the mobile phase and the stationary 

phase. The velocity of each component thereby depends on the degree of adsorption on the 

stationary phase. The dual nature of the stationary phase allows for interaction of polar and 

apolar parts of a molecule in a similar way as is the case for soil. This enables the 

relationship between the retention time on such a column and the adsorption coefficient on 

the organic parts of the soil to be established.

The adsorption coefficient is deduced from the capacity factor (k) given by:

k = 

t - t

t

r o

o

where tr is the measured retention time of sample or reference

and to is the retention time of the internal deadtime standard

3.12.3 Procedure

In order to correlate the measured capacity factor (k) of the test material with its Koc, six 

reference materials were selected from a list of recommended compounds. These reference 

compounds were selected to have log10Koc values between 1.3 and 5.6. An internal standard 

(formamide) with no retention on the HPLC column was used to determine the deadtime of

the HPLC system. 
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The following reference mixture was prepared in HPLC mobile phase.

Reference substance Known log10Koc* Concentration (mg/l)

Internal deadtime standard (I.D.S.) Deadtime only 200

Acetanilide 1.3 9.84

Nitrobenzene 2.4 9.98

Naphthalene 2.8 5.02

2-Methylnaphthalene 3.9 5.58

Anthracene 4.4 22.8

DDT 5.6 21.5

*values from OECD Method 121, with the exception of nitrobenzene, 2-methylnaphthalene and anthracene, 

values for which came from ‘HODSON, J. and WILLIAMS, N.A., (1988). The Estimation of the Adsorption 

Coefficient (Koc) for Soils by High Performance Liquid Chromatography, Chemosphere, Vol. 17, pp.67-77, 

Pergammon Journals Ltd’.

A solution of 2-Bromo-3,3,3-trifluoropropene (71.1 mg/l in HPLC mobile phase, and also

containing I.D.S. at the same concentration as in the reference mixture) was prepared and 

chromatographed in duplicate, bracketed by samples of the reference mixture, using the 

following conditions.

3.12.4 HPLC conditions

Instrument: Agilent 1200 Series Liquid Chromatograph

Column: HyperClone CN (CPS)

(25 cm x 4.6 mm internal diameter)

Column temperature: 25°C

Mobile phase composition: Methanol:water (55:45 v/v)

Flow rate: 1.0 ml/minute

Injection volume: 20 μl

Detector: UV set at 210 nm
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3.12.5 Results

A calibration plot of log10k versus log10Koc was constructed for the reference standards 

(Table 7, Figure 7). The logarithm of the capacity factor for the test substance was then 

calculated and the log10Koc value was determined by interpolation. 

2-Bromo-3,3,3-trifluoropropene was thus determined to have a log10Koc value of 2.2 

(equivalent Koc value of 150). Figures 8 and 9 present examples of chromatograms generated 

during this test.

3.12.6 Conclusion

2-Bromo-3,3,3-trifluoropropene was found to have a log10Koc value of 2.2.
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Table 7 HPLC determination of log10Koc for 2-Bromo-3,3,3-trifluoropropene

Sample Component tr (minutes) k log10k log10Koc

Standard Run A Acetanilide 3.672 0.189 -0.724 1.3

(t0 = 3.089 minutes) Nitrobenzene 4.360 0.411 -0.386 2.4

Naphthalene 5.470 0.771 -0.113 2.8

2-Methylnaphthalene 6.184 1.002 0.001 3.9

Anthracene 8.508 1.754 0.244 4.4

DDT 14.670 3.749 0.574 5.6

Sample A

(t0 = 3.066 minutes)

2-Bromo-3,3,3-

trifluoropropene 4.228 0.379 -0.421 2.2

Sample B

(t0 = 3.061 minutes)

2-Bromo-3,3,3-

trifluoropropene 4.223 0.380 -0.421 2.2

Standard Run B Acetanilide 3.631 0.188 -0.725 1.3

(t0 = 3.056 minutes) Nitrobenzene 4.303 0.408 -0.389 2.4

Naphthalene 5.383 0.761 -0.118 2.8

2-Methylnaphthalene 6.080 0.990 -0.005 3.9

Anthracene 8.360 1.736 0.239 4.4

DDT 14.568 3.767 0.576 5.6

Linear regression (based on mean of standard runs A and B): log10Koc = 3.39 log10k + 3.61
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Figure 7 log10k versus log10Koc calibration of standard runs A and B

0.0

1.0

2.0

3.0

4.0

5.0

6.0

7.0

-1.000 -0.800 -0.600 -0.400 -0.200 0.000 0.200 0.400 0.600 0.800 1.000

log10

Koc

log10k
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Figure 8 Chromatogram of standard materials with log10Koc between 1.3 and 5.6

0 2.5 5 7.5 10 12.5 15 17.5 min

mAU 

0

50

100

150

200

250

300

 VWD1 A, Wavelength=210 nm (1PC_00F\001-0101.D) 3.089 3.672 4.360 5.470 6.184

 8.508

 14.670
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Figure 9 Chromatogram of 2-Bromo-3,3,3-trifluoropropene

0 2.5 5 7.5 10 12.5 15 17.5 min

mAU 

0

20

40

60

80

100

120

140

 VWD1 A, Wavelength=210 nm (1PC_00F\002-0201.D) 3.066 4.228
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Annex 1 Eye Research Centre GLP Compliance Statement 2011