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Environmental fate & pathways

Henry's Law constant

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Henry's law constant
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Internationally accepted calculation method, EPI-Suite EPA (USA): HENRYWIN (v3.20)
no guideline available
Principles of method if other than guideline:
Estimation of Henry's Law constant using HENRYWIN v3.20 via VP/WSol
Specific details on test material used for the study:
SMILES: O(N(=O)=O)CC(CO(N(=O)=O))(CO(N(=O)=O))CO(N(=O)=O)
Key result
0 atm m³/mol
25 °C
Remarks on result:
other: Estimated by calculation
HENRYWIN v3.20 via VP/WSol
0 atm m³/mol
25 °C
Remarks on result:
other: Estimated by calculation
HENRYWIN v3.20 Bond method
Executive summary:

Henrys LC [via VP/WSol estimate]:

HLC: 1.316E-009 atm-m3/mole (1.333E-004 Pa-m3/mole)

VP: 1.36E-007 mm Hg

WS: 43 mg/L

Description of key information

Henry's constant has been estimated on 1.32E-4 Pa m3/mol. This value concludes that volatilization of pentaerythritol pentanitrate from moist soil surfaces/ water surfaces is not expected to be an important fate process.

Key value for chemical safety assessment

Henry's law constant (H) (in Pa m³/mol):
at the temperature of:
25 °C

Additional information

The Henry's Law constant for pentaerythritol tetranitrate was estimated from its vapor pressure (1.36E-7 mm Hg), and water solubility (43 mg/L).