Registration Dossier
Registration Dossier
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EC number: 204-535-2 | CAS number: 122-34-9
Henry's Law constant
Administrative data
- Endpoint:
- Henry's law constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 7 July 1993 - 28 September 1994
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 1 995
- Report date:
- 1995
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: Calculation method
- Deviations:
- not applicable
- Principles of method if other than guideline:
- An estimate of Henry's Law Constant at 25°C was made by calculation using the bond concentration method.
- GLP compliance:
- yes
Test material
- Reference substance name:
- Simazine
- EC Number:
- 204-535-2
- EC Name:
- Simazine
- Cas Number:
- 122-34-9
- Molecular formula:
- C7H12ClN5
- IUPAC Name:
- 6-chloro-N2,N4-diethyl-1,3,5-triazine-2,4-diamine
- Test material form:
- solid: particulate/powder
Constituent 1
- Specific details on test material used for the study:
- The structure of simazine was entered into the program using the following SMILES notation: c1(CL)nc(NCC)nc(NCC)n1
Results and discussion
Henry's Law constant Hopen allclose all
- Key result
- H:
- 0 dimensionless
- Temp.:
- 25 °C
- H:
- 0 atm m³/mol
- Temp.:
- 25 °C
Any other information on results incl. tables
The unitless Henry's Law Constant at 25°C obtained using the programme was 1.378 x 10^-7 (or 3.369 x 10^-9 atm.m3 mole-1). This result indicates that simazine does not readily partition from water into air.
Applicant's summary and conclusion
- Conclusions:
- Henry's Law Constant at 25°C was calculated to be 1.378 x 10^-7. This result indicates that simazine does not readily partition from water into air.
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