Articles | Volume 17, issue 12
https://doi.org/10.5194/acp-17-7529-2017
https://doi.org/10.5194/acp-17-7529-2017
Research article
 | 
22 Jun 2017
Research article |  | 22 Jun 2017

Uncertain Henry's law constants compromise equilibrium partitioning calculations of atmospheric oxidation products

Chen Wang, Tiange Yuan, Stephen A. Wood, Kai-Uwe Goss, Jingyi Li, Qi Ying, and Frank Wania

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Cited articles

ACD/Labs: Advanced Chemistry Development. Data sheet: Absolv prediction  module. Toronto (Canada), cited 2 December 2016, available at: http://www.acdlabs.com/download/docs/datasheets/datasheet_absolv.pdf (last access: 15 June 2017), 2016.
Arp, H. P. H. and Goss, K. U.: Ambient Gas/Particle Partitioning. 3. Estimating Partition Coefficients of Apolar, Polar, and Ionizable Organic Compounds by Their Molecular Structure, Environ. Sci. Technol., 43, 1923–1929, https://doi.org/10.1021/es8025165, 2009.
Arp, H. P. H., Schwarzenbach, R. P., and Goss, K. U.: Ambient gas/particle partitioning. 2: The influence of particle source and temperature on sorption to dry terrestrial aerosols, Environ. Sci. Technol., 42, 5951–5957, https://doi.org/10.1021/es703096p, 2008.
Barley, M. H. and McFiggans, G.: The critical assessment of vapour pressure estimation methods for use in modelling the formation of atmospheric organic aerosol, Atmos. Chem. Phys., 10, 749–767, https://doi.org/10.5194/acp-10-749-2010, 2010.
Compernolle, S., Ceulemans, K., and Müller, J.-F.: EVAPORATION: a new vapour pressure estimation methodfor organic molecules including non-additivity and intramolecular interactions, Atmos. Chem. Phys., 11, 9431–9450, https://doi.org/10.5194/acp-11-9431-2011, 2011.
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Three property prediction methods are used to predict equilibrium partitioning coefficients for a set of 3414 compounds implicated in secondary organic aerosol formation. Partitioning from the gas phase to water is found to be much more uncertain than estimates of partitioning into the organic matter of aerosol. This uncertainty matters, as phase distribution is very different depending on which prediction method is applied.
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