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EC number: 210-382-2 | CAS number: 614-45-9
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- Endpoint summary
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- Ecotoxicological Summary
- Aquatic toxicity
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Henry's Law constant
Administrative data
- Endpoint:
- Henry's law constant
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- estimated by calculation
- Adequacy of study:
- supporting study
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- documentation insufficient for assessment
- Remarks:
- validity of model for organic peroxides for this endpoint is unknown
Data source
Reference
- Reference Type:
- other: modeling
- Title:
- No information
- Author:
- U.S. Environmental Protection Agency
- Year:
- 2 011
- Bibliographic source:
- U.S. Environmental Protection Agency (U.S. EPA) (2011) Estimation Programs Interface Suite,™. for Microsoft® Windows, v4.00. United States Environmental Protection Agency, Washington, DC, USA.
Materials and methods
- Principles of method if other than guideline:
- calculation
- GLP compliance:
- no
Test material
- Reference substance name:
- tert-butyl perbenzoate
- EC Number:
- 210-382-2
- EC Name:
- tert-butyl perbenzoate
- Cas Number:
- 614-45-9
- Molecular formula:
- C11H14O3
- IUPAC Name:
- tert-butyl benzenecarboperoxoate
Constituent 1
Results and discussion
Henry's Law constant H
- H:
- 20.8 Pa m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: Bond Estimate: 2.06E-004 atm-m3/mole; Group Estimate: Incomplete
Any other information on results incl. tables
HENRYWIN (v3.20) Program Results:
=================================
Bond Est : 2.06E-004 atm-m3/mole (2.08E+001 Pa-m3/mole)
Group Est: Incomplete
--------------------------- HENRYWIN v3.20 Results --------------------------
----------+---------------------------------------------+---------+----------
CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE
----------+---------------------------------------------+---------+----------
HYDROGEN | 9 Hydrogen to Carbon (aliphatic) Bonds | | -1.0771
HYDROGEN | 5 Hydrogen to Carbon (aromatic) Bonds | | -0.7715
FRAGMENT | 3 C-C | | 0.3489
FRAGMENT | 1 C-O | | 1.0855
FRAGMENT | 6 Car-Car | | 1.5828
FRAGMENT | 1 Car-CO | | 1.2387
FRAGMENT | 1 CO-O | | 0.0714
FRAGMENT | 1 O-O | | -0.4036
----------+---------------------------------------------+---------+----------
RESULT | BOND ESTIMATION METHOD for LWAPC VALUE | TOTAL | 2.075
----------+---------------------------------------------+---------+----------
HENRYs LAW CONSTANT at 25 deg C = 2.06E-004 atm-m3/mole
= 8.41E-003 unitless
= 2.08E+001 Pa-m3/mole
--------+-----------------------------------------------+------------+--------
| GROUP CONTRIBUTION DESCRIPTION | COMMENT | VALUE
--------+-----------------------------------------------+------------+--------
| 3 CH3 (X) | | -1.86
| 1 C (C)(C)(C)(O) | | 0.78
| 5 Car-H (Car)(Car) | | 0.55
| 1 Car (Car)(Car)(CO) | | -0.84
| 1 CO (O)(Car) | | 4.57
| MISSING Value for: O (O)(CO)
| MISSING Value for: O (C)(O)
--------+-----------------------------------------------+------------+--------
RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE | INCOMPLETE | 3.20
--------+-----------------------------------------------+------------+--------
For Henry LC Comparison Purposes:
Exper Database: none available
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.756E-005 atm-m3/mole (3.806E+000 Pa-m3/mole)
VP: 0.0234 mm Hg (source: MPBPVP)
WS: 159 mg/L (source: WSKOWWIN)
Applicant's summary and conclusion
- Conclusions:
- The calculated Henry's Law constant is 20.8 Pa m3/mol
- Executive summary:
The calculated Henry's Law constant is 20.8 Pa m3/mol
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