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EC number: 229-764-5 | CAS number: 6712-98-7
Henry's Law constant
Administrative data
- Endpoint:
- Henry's law constant
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Scientifically acceptable calculation method
Data source
Reference
- Reference Type:
- other: Estimation programmes
- Title:
- Unnamed
- Year:
- 2 011
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- EPI Suite calculation of the Henry's law constant (air/water partition coefficient) using both the group contribution and the bond contribution methods by the HENRYWIN program.
- GLP compliance:
- no
- Remarks:
- Not required
Test material
- Reference substance name:
- 1-(N,N-bis(2-hydroxyethyl)amino)propan-2-ol
- EC Number:
- 229-764-5
- EC Name:
- 1-(N,N-bis(2-hydroxyethyl)amino)propan-2-ol
- Cas Number:
- 6712-98-7
- Molecular formula:
- C7H17NO3
- IUPAC Name:
- 1-[bis(2-hydroxyethyl)amino]propan-2-ol
- Test material form:
- not specified
- Details on test material:
- - Name of test material (as cited in study report): No data (identified by CAS no. only)
- SMILES : OC(C)CN(CCO)CCO
- Substance type: No data
- Physical state: No data
- Analytical purity: No data
- Impurities (identity and concentrations): No data
- Composition of test material, percentage of components: No data
- Isomers composition: No data
- Purity test date: No data
- Lot/batch No.: No data
- Expiration date of the lot/batch: No data
- Stability under test conditions: No data
- Storage condition of test material: No data
Constituent 1
Results and discussion
Henry's Law constant H
- H:
- 0 Pa m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: Bond contribution method
Any other information on results incl. tables
Henry's law constant at 25 deg C (Bond contribution method)
5.55E-012 atm-m3/mole
2.27E-10 unitless
5.62E-007 Pa-m3/mole
Henry's law constant at 25 deg C (Group contribution method)7.92E-019 atm-m3/mole
= 3.24E-017 unitless
= 8.02E-014 Pa-m3/mole
Applicant's summary and conclusion
- Conclusions:
- Henrys law constant has been determined as 5.55E-12 atm-m3/mole (2.27E-010 unitless, 5.62E-007 Pa-m3/mole) and 7.92E-019 atm-m3/mole (3.24E-017 unitless, 8.02E-014 Pa-m3/mole) by the bond contribution and group contribution methods respectively using EPI Suite v4.10 (HENRYWIN v3.20 program).
- Executive summary:
Henrys law constant has been calculated using the HENRYWIN (v3.20) program from EPI Suite v4.10 (US EPA 2011).
Henry's law constant has been estimated at 5.55E-12 atm-m3/mole (2.27E-010 unitless, 5.62E-007 Pa-m3/mole) and 7.92E-019 atm-m3/mole (3.24E-017 unitless, 8.02E-014 Pa-m3/mole) by the bond contribution and group contribution methods respectively.
As an approximation (stated within REACH guidance) if Henry's law constant is greater than 100 Pa.m3/mol, more than 50% of the substance could be lost from the water phase in 3-4 hours (Mackay, 1992).
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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