Hydrocarbons, C4, steam-cracker distillate

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Information taken from a peer reviewed handbook, reliable with restriction

Principles of method if other than guideline:

The use of secondary sources of data is acceptable when they are based on a critical evaluation of peer-reviewed data and a consequent selection of a reliable and representative value for the property under investigation. The introduction to the CRC Handbook of Chemistry and Physics states that data for physical constants have been taken from many sources, including both compilations and the primary literature. Where conflicts were found, the value deemed most reliable was chosen. Therefore, although the method used is not known, the values presented here are acceptable as they are from a reliable secondary source of phys chem. data.

GLP compliance:

not specified

Type of method:

other: Handbook data used

Water solubility:

53.5 mg/L

Temp.:

25 °C

pH:

7

Remarks on result:

other: Assumed that the test was conducted at room temperature and neutral pH.

Conclusions:

Interpretation of results: slightly soluble (0.1-100 mg/L)
The water solubility of Propane, 2-methyl- is 53.5mg/L.

Executive summary:

The water solubility of Propane, 2 -methyl- is 53.5mg/L. The information is taken from a peer reviewed handbook which is considered reliable for assessment. As Isobutane is a C4 hydrocarbon the substance is considered adequate for read across.

Reference 2

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Non GLP, non guideline study, published in peer reviewed literature, acceptable with restrictions

Principles of method if other than guideline:

1,3-Butadiene at one atmosphere was added to a glass equilibration bottle filled with distilled water by displacing water until the volume of the aqueous phase was 3/4 of the volume of the bottle. The gas was maintained over the water. A rubber balloon in the line from the gas cylinder to the bottle served as a reservoir and was remained in-line until the aqueous phase was sampled. The 3/4 full bottle was shaken for 5 to 10 minutes and then allowed to stand at least 30 minutes prior to analysis. Aqueous samples were taken using a Hamilton syringe and transferred to the gas chromatograph (GC).

GLP compliance:

no

Remarks:

Predates implementation of GLP

Type of method:

other: Gas liquid chromatography

Water solubility:

735 mg/L

Temp.:

20 °C

pH:

7

Remarks on result:

other: pH not reported, assumed to be 7

Details on results:

No further information provided

Conclusions:

Interpretation of results: moderately soluble (100-1000 mg/L)
The solubility of Buta-1,3-diene is 735 mg/L at 20˚C.

Executive summary:

The solubility of Buta-1,3 -diene is 735 mg/L at 20˚C. The study predates the implementation of GLP and standard guidelines. The method is described in detail and is considered appropriate for determining the solubility of a gaseous substance. In addition, this reference was used as the key study in the EU RAR for Buta-1,3-diene (2002). The water solubility was measured in a closed system with an equilibrium between the water phase and the saturated vapour phase in the closed vessel. The resulting, relatively high solubility of 735mg/L is unlikely to be observed in the environment where such a solubility is not possible due to evaporation.

Reference 3

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Non-GLP; non-guideline; experimental study; predates implementation of GLP and development of study guidelines but otherwise acceptable for assessment.

Principles of method if other than guideline:

But-1-ene at one atmosphere was added to a glass equilibration bottle filled with distilled water by displacing water until the volume of the aqueous phase was 3/4 of the volume of the bottle. The gas was maintained over the water. The test solution was stirred the test solution at 25 +-1.5 °C. A rubber balloon in the line from the gas cylinder to the bottle served as a reservoir and was remained in-line until the aqueous phase was sampled. The 3/4 full bottle was shaken for 5 to 10 minutes and then allowed to stand at least 30 minutes prior to analysis. Aqueous samples were taken using a Hamilton syringe and transferred to the gas chromatograph (GC).
Analysis was by gas chromatograph (GC) with a hydrogen-flame ionization detector (Beckman). The chromatographic column was 12 ft. x 0.25 in., stainless steel tubing packed with 25% SE 30 gum rubber on 30-60 mesh firebrick. Helium flow through the column was 65cc/min.
Aqueous samples were taken from the equilibration bottle through a septum in tubing at the base of the bottle using a Hamilton syringe and transferred to the GC. Aqueous phase concentrations of but-1-ene were determined against a standard curve prepared from the gas sample used in the aqueous equilibration procedure

GLP compliance:

not specified

Type of method:

other: Not specified

Water solubility:

222 mg/L

Temp.:

25 °C

pH:

7

Details on results:

pH not stated, assumed to be 7. It should be noted that in this test equilibrium between the gas and water phase was achieved in a closed system. In reality e.g. in surface water or in an aquatic test system which is not closed, solubility could be less.

The gas chromatograph technique of measuring concentration of dissolved hydrocarbons in water has a principle advantage in that impurities do not interfere in the result, except in instances where the impurity has the same relative retention time on the column as the hydrocarbon being measured.

Conclusions:

Interpretation of results: moderately soluble (100-1000 mg/L)
The water solubility of But-1-ene is 222 ± 10 mg/L at 25˚C

Executive summary:

The water solubility of But-1-ene is 222 ± 10 mg/L at 25˚C. The study predates the implementation of GLP and standard guidelines. However, the method is described in detail and is considered appropriate for determining the solubility of a gaseous substance.

Reference 4

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Non-GLP; non-guideline; experimental study; predates implementation of GLP and development of study guidelines but otherwise acceptable for assessment.

Principles of method if other than guideline:

Isobutylene at one atmosphere was added to a glass equilibration bottle filled with distilled water by displacing water until the volume of the aqueous phase was 3/4 of the volume of the bottle. The gas was maintained over the water. A rubber balloon in the line from the gas cylinder to the bottle served as a reservoir and was remained in-line until the aqueous phase was sampled. The 3/4 full bottle was shaken for 5 to 10 minutes and then allowed to stand at least 30 minutes prior to analysis. Aqueous samples were taken using a Hamilton syringe and transferred to the gas chromatograph (GC).
Analysis was by gas chromatograph (GC) with a hydrogen-flame ionization detector (Beckman). The chromatographic column was 12 ft. x 0.25 in., stainless steel tubing packed with 25% SE 30 gum rubber on 30-60 mesh firebrick. Helium flow through the column was 65cc/min.
Aqueous samples were taken from the equilibration bottle through a septum in tubing at the base of the bottle using a Hamilton syringe and transferred to the GC. Aqueous phase concentrations of isobutylene were determined against a standard curve prepared from the gas sample used in the aqueous equilibration procedure

GLP compliance:

not specified

Type of method:

other: Not specified

Water solubility:

263 mg/L

Temp.:

25 °C

pH:

7

Remarks on result:

other: pH not stated, assumed to be 7

The gas chromatograph technique of measuring concentration of dissolved hydrocarbons in water has a principle advantage in that impurities do not interfere in the result, except in instances where the impurity has the same relative retention time on the column as the hydrocarbon being measured.

Conclusions:

Interpretation of results: moderately soluble (100-1000 mg/L)
The water solubility of Prop-1-ene, 2-methyl- at 25 °C is 263 mg/L.

Executive summary:

The water solubility of Pro-1 -ene, 2 -methyl- is 263 mg/L at 25˚C. The study predates the implementation of GLP and standard guidelines. However, the method is described in detail and is considered appropriate for determining the solubility of a gaseous substance.

Reference 5

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

supporting study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: GLP status not known, guideline not known, information from a reliable peer-reviewed source and considered adequate for assessment.

Principles of method if other than guideline:

The use of secondary sources of data is acceptable when they are based on a critical evaluation of peer-reviewed data and a consequent selection of a reliable and representative value for the property under investigation. The International Chemical Safety Cards (ICSC) are produced by the WHOs International Programme on Chemical Safety (IPCS). The introduction to the ICSC states that they report “information collected, verified and peer reviewed by internationally recognized scientists”. Therefore, the values presented are acceptable as they are from a reliable secondary source of phys chem. data.

GLP compliance:

not specified

Water solubility:

0.1 other: g/100 ml

Conclusions:

Interpretation of results: other:
The data from the ICSC gives the water solubility of 1,3-Butadiene as 'none (0.1g/100ml)'.

Executive summary:

The data from the ICSC gives the water solubility of 1,3-Butadiene as 'none (0.1g/100ml)'.

No information on the test methods used is available in the ICSC. However, this information is taken from a peer reviewed source and so can be considered reliable and suitable for use as the supporting study for this endpoint.

Reference 6

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: QSAR calculation, acceptable with restrictions

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Principles of method if other than guideline:

WSKow estimates an octanol/water partition coefficient using the algorithms in SRC's LogKow program and estimates a chemical's water solubility from this value.

GLP compliance:

no

Water solubility:

792.3 mg/L

Temp.:

25 °C

Details on results:

Based on an estimated Kow of 1.99

Conclusions:

Interpretation of results: slightly soluble (0.1-100 mg/L)
QSAR model predicts a water solubility of 792.3 mg/L at 25 °C for Buta-1,3-diene

Executive summary:

QSAR model predicts a water solubility of 792.3 mg/L at 25 °C for Buta-1,3 -diene. This model and value is considered adequate to use for assessment.

Description of key information

The water solubility data were not available for any of the streams within this Category. However, data were read across from the main hydrocarbon C4 constituents in this Category. The representative constituents of the category studied and used as supporting read-across are But-1-en-3-yne (CAS 689-97-4), But-1-ene (CAS 106-98-9), But-2-ene, cis- (CAS 590-18-1), But-2-ene, trans- (CAS 624-64-6), Buta-1,2-diene (CAS 590-19-2), Buta-1,3-diene (CAS 106-99-0), Butane (CAS 106-97-8), Prop-1-ene, 2-methyl- (CAS 115-11-7), and Propane, 2-methyl- (CAS 75-28-5).

 

The water solubility data presented in the dossier is compilation of QSAR data and data from peer review handbooks. The WATERNT v1.01 model of Epi Suite has been used as key QSAR. No information on the test methods used is available in the handbooks; however, as the information is taken from peer reviewed handbooks and it can be considered reliable and suitable for use as the key study for this endpoint.

 

The water solubility of the representative constituents of this Category at 25- 30°C range from 53.5 to 2,837.9 mg/L.