2-ethylhexyl 12-(acetoxy)octadecanoate

Boiling point

Administrative data

Endpoint:

boiling point

Type of information:

experimental study

Adequacy of study:

key study

Study period:

July 2019

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study without detailed documentation

Data source

Reference

Reference Type:

other company data

Title:

Unnamed

Year:

2019

Report date:

2019

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: ASTM D6417/D6352

Deviations:

not specified

GLP compliance:

no

Type of method:

other: Gas Chromatography Simulated Distillation technique (GC-SIMDIS)

Test material

Test material information

Constituent 1

Reference substance name:

2-ethylhexyl 12-(acetoxy)octadecanoate

EC Number:

263-233-9

EC Name:

2-ethylhexyl 12-(acetoxy)octadecanoate

Cas Number:

61800-40-6

Molecular formula:

C28H54O4

IUPAC Name:

2-ethylhexyl 12-(acetoxy)octadecanoate

Test material form:

liquid

Specific details on test material used for the study:

Lot Number: BT001-084-3

Results and discussion

Boiling point

Key result

Boiling pt.:

> 401 - < 591 °C

Atm. press.:

ca. 1 atm

Decomposition:

no

Applicant's summary and conclusion

Conclusions:

The SIMDIS data for BT4 (Lot BT001-084-3) shows that the primary components were distilled in the range of 8-16 minutes (refer to attached figures 4-7). Applying the retention time calibration curve (refer to attached figure 8), clearly provides the boiling point range of the mixture which was determined to be 401-591°C.

Executive summary:

Boiling point range was determined using ASTM D6417/D6352 which allows for determination of boiling point or boiling point range of a single component or mixture. This assessment is accomplished using a Gas Chromatography Simulated Distillation technique often referred as GC-SIMDIS. Given that SIMDIS is a GC

technique, this approach is used to simulate the boiling point data from laboratory distillation of light to heavy petroleum/biobased components leading to boiling point determinations based on a calibrated distillation profile of a given reference standard. This approach has a significant advantage such that conventional pot distillation

methods lead to incomplete boiling point determinations due to decomposition of material in the distillation flask.

Executing SIMDIS per ASTM D6417/D6352, a Polywax standard is a mixture of n-alkyl compounds that is utilized as a reference standard to determine the boiling point of each carbon number and calibrate the boiling point with a retention time. Polywax 655 is the reference standard used for this calibration covering n-C5 to nC100. Polywax 655 is commercially available through Separation Systems (Part # SD-SS3E-05) and is sold as a solution is carbon disulfide.

A SimDis Expert software program is used to generate SIMDIST reports from acquired chromatographic data to achieve the final results. It is this retention time calibration that will allow a material’s boiling point range to be determined. See below in Figures 1-3 that illustrate the calibration of Polywax reference standard. Referring to attached figure 2, based on the SIMDIS analysis of the BT4 sample (Lot BT001-084-3), the only region of interest for retention time calibration of the Polywax standard is 2.38-18.66 mins (n-C12 to n-C60). The preparation of BT4 solution for analysis was achieved by dissolving 5 drops of BT4 (~100 mg) into 10 mL of carbon disulfide. The SIMDIS data for BT4 (Lot BT001-084-3) shows that the primary components were distilled in the range of 8-16 minutes (refer to attached Figures 4-7). Applying the retention time calibration curve (attached Figure 8), clearly provides the boiling point range of the mixture which was determined to be 401-591°C.