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EC number: 200-860-9 | CAS number: 75-31-0
Henry's Law constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- Henry's law constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 2019
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- See attached QMRF/QPRF
- Guideline:
- other:
- Version / remarks:
- ECHA Guidance on Information Requirements and Chemical Safety Assessment. Chapter R.6: QSARs and grouping of chemicals
- Guideline:
- other: ECHA Practical guide How to use and report (Q)SARs
- Version / remarks:
- 2016
- Principles of method if other than guideline:
- SPARC Henry's Constant as a function of pH - for details, see attached QMRF/QPRF
- Specific details on test material used for the study:
- Compound name: Isopropylamine
CAS no.: 75-31-0
Molecular formula: C3H9N
Canonical SMILES (used as the only input for SPARC): NC(C)C - Key result
- H:
- 0.002 Pa m³/mol
- Temp.:
- 25 °C
- Atm. press.:
- 1 013 hPa
- Remarks on result:
- other: at pH 7.0
- H:
- 0.016 Pa m³/mol
- Temp.:
- 25 °C
- Atm. press.:
- 1 013 hPa
- Remarks on result:
- other: pH 8.0
- H:
- 0.155 Pa m³/mol
- Temp.:
- 25 °C
- Atm. press.:
- 1 013 hPa
- Remarks on result:
- other: at pH 9.0
- Conclusions:
- Henry's law constant (SPARC; pH 7; 25°C): 0.001615 Pa*m^3/mol
- Executive summary:
For the submission substance isopropylamine Henry's law constant was determined using QSAR. Based on an experimentally determined reliable pKa value of 10.8 (alkaline functionality), at environmentally relevant pH the substance is nearly completely dissociated. Therefore, common estimation methods (including estimation from water solubility and vapour pressure) will overestimate volatility considerably. On the other hand, even if minute, a neutral fraction will be present at environmentally relevant pH and volatility cannot be fully excluded. Therefore, SPARC was used to calculate Henry's law constant as a function of pH. Details on the method as well as aspects of applicability domain as well as reliability of the calculation results are given in the attached QMRF/QPRF.
The following reliable results were obtained for Henry's law constant [Pa*m^3/mol] as function of pH in the environmentally relevant pH range (pH 4 to 9) at 25 °C:
pH Henry [Pa*m^3/mol] 4 1.62E-06 5 1.62E-05 6 1.62E-04 7 1.62E-03 8 1.61E-02 9 1.55E-01
Reference
Details on Henry's law constant as a function of pH [25 °C; 1013 hPa]:
| pH | Henry [Pa*m^3/mol] |
| -0.2 | 1.02E-10 |
| 0 | 1.62E-10 |
| 0.2 | 2.56E-10 |
| 0.4 | 4.06E-10 |
| 0.6 | 6.43E-10 |
| 0.8 | 1.02E-09 |
| 1 | 1.62E-09 |
| 1.2 | 2.56E-09 |
| 1.4 | 4.06E-09 |
| 1.6 | 6.43E-09 |
| 1.8 | 1.02E-08 |
| 2 | 1.62E-08 |
| 2.2 | 2.56E-08 |
| 2.4 | 4.06E-08 |
| 2.6 | 6.43E-08 |
| 2.8 | 1.02E-07 |
| 3 | 1.62E-07 |
| 3.2 | 2.56E-07 |
| 3.4 | 4.06E-07 |
| 3.6 | 6.43E-07 |
| 3.8 | 1.02E-06 |
| 4 | 1.62E-06 |
| 4.2 | 2.56E-06 |
| 4.4 | 4.06E-06 |
| 4.6 | 6.43E-06 |
| 4.8 | 1.02E-05 |
| 5 | 1.62E-05 |
| 5.2 | 2.56E-05 |
| 5.4 | 4.06E-05 |
| 5.6 | 6.43E-05 |
| 5.8 | 1.02E-04 |
| 6 | 1.62E-04 |
| 6.2 | 2.56E-04 |
| 6.4 | 4.06E-04 |
| 6.6 | 6.43E-04 |
| 6.8 | 1.02E-03 |
| 7 | 1.62E-03 |
| 7.2 | 2.56E-03 |
| 7.4 | 4.05E-03 |
| 7.6 | 6.42E-03 |
| 7.8 | 1.02E-02 |
| 8 | 1.61E-02 |
| 8.2 | 2.54E-02 |
| 8.4 | 4.02E-02 |
| 8.6 | 6.33E-02 |
| 8.8 | 9.94E-02 |
| 9 | 1.55E-01 |
| 9.2 | 2.41E-01 |
| 9.4 | 3.68E-01 |
| 9.6 | 5.54E-01 |
| 9.8 | 8.11E-01 |
| 10 | 1.15E+00 |
| 10.2 | 1.56E+00 |
| 10.4 | 2.01E+00 |
| 10.6 | 2.46E+00 |
| 10.8 | 2.86E+00 |
| 11 | 3.19E+00 |
| 11.2 | 3.44E+00 |
| 11.4 | 3.62E+00 |
| 11.6 | 3.75E+00 |
| 11.8 | 3.83E+00 |
| 12 | 3.88E+00 |
| 12.2 | 3.92E+00 |
| 12.4 | 3.94E+00 |
| 12.6 | 3.95E+00 |
| 12.8 | 3.96E+00 |
| 13 | 3.97E+00 |
| 13.2 | 3.97E+00 |
| 13.4 | 3.97E+00 |
| 13.6 | 3.98E+00 |
| 13.8 | 3.98E+00 |
| 14 | 3.98E+00 |
Description of key information
Henry's law constant (SPARC; pH 7; 25°C): 0.001615 Pa*m^3/mol
Key value for chemical safety assessment
- Henry's law constant (H) (in Pa m³/mol):
- 0.002
- at the temperature of:
- 25 °C
Additional information
For the submission substance isopropylamine Henry's law constant was determined using QSAR. Based on an experimentally determined reliable pKa value of 10.8 (alkaline functionality), at environmentally relevant pH the substance is nearly completely dissociated. Therefore, common estimation methods (including estimation from water solubility and vapour pressure) will overestimate volatility considerably. On the other hand, even if minute, a neutral fraction will be present at environmentally relevant pH and volatility cannot be fully excluded. Therefore, SPARC was used to calculate Henry's law constant as a function of pH. Details on the method as well as aspects of applicability domain as well as reliability of the calculation results are given in the QMRF/QPRF which is attached to the endpoint study record.
The following reliable results were obtained for Henry's law constant [Pa*m^3/mol] as function of pH in the environmentally relevant pH range (pH 4 to 9) at 25 °C:
| pH | Henry [Pa*m^3/mol] |
| 4 | 1.62E-06 |
| 5 | 1.62E-05 |
| 6 | 1.62E-04 |
| 7 | 1.62E-03 |
| 8 | 1.61E-02 |
| 9 | 1.55E-01 |
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