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Physical & Chemical properties

Water solubility

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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:
The substance at one atmosphere was added to a glass equilibraton bottle with distilled water, which was then shaken for 5 to 10 minutes and allowed to stand for 30 minutes. Aqueous samples were collected and analysed by gas chromatography.
GLP compliance:
not specified
Remarks:
No data reported
Type of method:
other: Not specified
Water solubility:
48.9 other: ppm
Temp.:
25 °C
pH:
7
Remarks on result:
other: Standard pH assumed.
Details on results:
Measured values. Reported as 48.9 ± 2.1 ppm water.
Conclusions:
Interpretation of results: slightly soluble (0.1-100 mg/L)
The solubility of methane in water is 48.9 ppm at 25°C.
Executive summary:

The solubility of methane in water is 48.9 ppm 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.

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:
2-methylpropene at one atmosphere was added to a glass equilibraton 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 resevoir 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 detecter (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
Remarks:
No data reported
Type of method:
other: Not specified
Water solubility:
263 mg/L
Temp.:
25 °C
Remarks on result:
other: pH not specified
Details on results:
Measured values

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 (migrated information): moderately soluble (100-1000 mg/L)
The solubility of 2-methylpropene is 263 mg/L at 25˚C.
Executive summary:

The solubility of 2-methylpropene in water 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.

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:
The substance at one atmosphere was added to a glass equilibraton bottle with distilled water, which was then shaken for 5 to 10 minutes and allowed to stand for 30 minutes. Aqueous samples were collected and analysed by gas chromatography.
GLP compliance:
not specified
Remarks:
No data reported
Type of method:
other: Not specified
Water solubility:
61.4 other: ppm
Temp.:
25 °C
pH:
7
Remarks on result:
other: Standard pH assumed.
Details on results:
Measured values. Reported as 61.4 ± 2.6 ppm water.
Conclusions:
Interpretation of results: slightly soluble (0.1-100 mg/L)
The solubility of butane in water is 61.4 ppm at 25°C.
Executive summary:

The solubility of methane in water is 61.4 ppm 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.

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
Reason / purpose for cross-reference:
reference to other study
Principles of method if other than guideline:
Ethane at one atmosphere was maintained in the free space above a sealed equilibrium bottle three quarters full of water. The bottle was shaken for 5 to 10 minutes and then left to stand for 30 minutes. Samples were removed with a Hamilton syringe and analysed for ethane using GC with a hydrogen-flame ionization detector. Ethane concentration were determined against a standard concentration curve.
GLP compliance:
no
Remarks:
Predates GLP
Type of method:
other: No data reported
Water solubility:
60.4 other: ppm
Temp.:
25 °C
pH:
7
Remarks on result:
other: pH not reported so assumed to be standard temperature and neutral pH
Details on results:
Measured value. Reported as 60.4 ± 1.3 ppm water.
Conclusions:
Interpretation of results: slightly soluble (0.1-100 mg/L)
The water solubility of ethane at 25°C is 60.4 ppm. The endpoint value classifies the substance as slightly soluble (0.1 - 100 mg/L).
Executive summary:

This robust summary has a reliability rating of 2 because the source predates implementation of GLP and development of study guidelines, however the procedure and means of analysis suggest that the methodology was appropriate to evaluate the water solubility of a gaseous substance. There is otherwise no information in the article to suggest that the data are invalid. The water solubility of ethane at 25˚C is 60.4 ppm. The endpoint value classifies the substance as slightly soluble (0.1 - 100 mg/L).

Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: GLP status not known, non-guideline, acceptable with restrictions
Principles of method if other than guideline:
Ethylene at one atmosphere was added to a glass equilibraton 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 resevoir 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 detecter (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 phase concentrations of propylene were determined against a standard curve prepared from the gas sample used in the aqueous equilibration procedure
GLP compliance:
no
Remarks:
predates inplemation of GLP
Type of method:
other: gas liquid chromatography
Key result
Water solubility:
131 mg/L
Temp.:
25 °C
pH:
7
Details on results:
No further details provided
Conclusions:
Interpretation of results : moderately soluble (100-1000 mg/L)
The solubility of ethylene in water is 131 mg/L at 25˚C
Executive summary:

The solubility of ethylene in water is 131 mg/L at 25˚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.

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:
The substance at one atmosphere was added to a glass equilibraton bottle with distilled water, which was then shaken for 5 to 10 minutes and allowed to stand for 30 minutes. Aqueous samples were collected and analysed by gas chromatography.
GLP compliance:
not specified
Remarks:
No data reported
Type of method:
other: Not specified
Water solubility:
24.4 other: ppm
Temp.:
25 °C
pH:
7
Remarks on result:
other: Standard pH assumed.
Details on results:
Measured values. Reported as 24.4 ± 1.0 ppm water.
Conclusions:
Interpretation of results: slightly soluble (0.1-100 mg/L)
The solubility of methane in water is 24.4 ppm at 25°C.
Executive summary:

The solubility of methane in water is 24.4 ppm 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.

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:
The substance at one atmosphere was added to a glass equilibraton bottle with distilled water, which was then shaken for 5 to 10 minutes and allowed to stand for 30 minutes. Aqueous samples were collected and analysed by gas chromatography.
GLP compliance:
not specified
Remarks:
No data reported
Type of method:
other: Not specified
Water solubility:
62.4 other: ppm
Temp.:
25 °C
pH:
7
Remarks on result:
other: Standard pH assumed.
Details on results:
Measured values. Reported as 62.4 ± 3.1 ppm water.
Conclusions:
Interpretation of results: slightly soluble (0.1-100 mg/L)
The solubility of propane in water is 62.4 ppm at 25°C.
Executive summary:

The solubility of propane in water is 62.4 ppm 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.

Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
key study
Study period:
1966
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Non-GLP, non guideline study, published in peer reviewed literature, predates implementation of GLP and development of study guidelines but otherwise acceptable for assessment
Principles of method if other than guideline:
Propene at one atmosphere was added to a glass equilibraton 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 resevoir 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 detecter (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 phase concentrations of propene were determined against a standard curve prepared from the gas sample used in the aqueous equilibration procedure
GLP compliance:
no
Type of method:
other: measured
Key result
Water solubility:
200 mg/L
Temp.:
25 °C
pH:
7
Details on results:
pH not reported but assumed to be pH 7.
Conclusions:
Interpretation of results (migrated information): moderately soluble (100-1000 mg/L) at 25°C
The solubility of propene in water at 25°C is 200 mg/L, which indicates that this substance is moderately soluble.
Executive summary:

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 draft SIDS for propene (2003). The solubility of propene in water at 25°C is 200 mg/L, which indicates that this substance is moderately soluble.

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
Key result
Water solubility:
735 mg/L
Temp.:
20 °C
pH:
7
Details on results:
No further information provided

pH not reported, assumed to be 7

Conclusions:
The solubility of 1,3-butadiene is 735 mg/L at 20˚C, which indicated that it is moderately soluble.
Executive summary:

The solubility of 1,3-butadiene 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 1,3-butadiene (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 735 mg/L is unlikely to be observed in the environment where such a solubility is not possible due to evaporation.

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:
0.222 g/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.

Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
key study
Study period:
Up to 1966
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:
The butene constituents at one atmosphere were 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 methane 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 - 263 mg/L
Temp.:
25 °C
pH:
7
Details on results:
pH not stated, assumed to be 7. The solubility range reported is derived from the consituent components of butene, But-1-ene (106-98-9) and 2-methylpropene (115-11-7)

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 (migrated information): moderately soluble (100-1000 mg/L)
The solubility of butene ranges from 222 - 263 mg/L at 25˚C.
Executive summary:

The study predates the standard guidelines for assessment of solubility. The method used was fully reported and deemed suitable for the assessment of water solubility. The solubility of butene therefore is considered to range from 222 - 263 mg/L at 25˚C.

Description of key information

The water solubility of the substances in the category ranges from 24.4 mg/L to 735 mg/L at 25°C.


 


For streams that do not contain 1,3 -butadiene, the water solubility of the substances in the category ranges from 24.4 mg/L to 263 mg/L at 25°C.

Key value for chemical safety assessment

Water solubility:
186.5 mg/L
at the temperature of:
25 °C

Additional information

Data from McAuliffe (1966) were available for the substances methane, ethane, ethylene, propane, propene, 2-methylpropane (isobutane), 2-methylpropene, butane and butene, 1 -butene and 1,3 -butadiene.

The information is taken from a reliable peer reviewed handbook and so can be considered reliable and suitable for use for this endpoint.

 

The water solubility of methane is 24.4 ppm (mg/L) at 25ºC, ethane is 60.4 ppm (mg/L) at 25ºC, ethylene is 131 mg/L at 25ºC, propane is 62.4 ppm (mg/L) at 25ºC, propene is 200 mg/L at 25ºC, 2-methylpropane (isobutane) is 48.9 ppm (mg/L) at 25ºC, 2-methylpropene is 263 mg/L, butane is 61.4 ppm (mg/L), butene is 222 - 263 mg/L at 25ºC, 1-butene is 222 ± 10 mg/L at 25˚C, and 1,3-butadiene is 735 mg/L at 20ºC.

 

Data from the CRC handbook (Lide 2008), Merck handbook (O’Neill 2006) and ICSC 2000 bandbook were also available for some constituents and this information has been used as supporting information. The water solubility of constituents ranged from 22.7 to 1000 mg/L and is in accordance with the data from McAuliffe (1966).

 

The data available for these substances can be read across to other members of the category. The mean of the water solubility values for the category is 186.5 mg/L at 25°C and this has been used to complete the 'key value for chemical safety assessment'. This value may change for streams that do not contain 1,3 -butadiene.