Bond contribution method for estimating henry's law constants

Meylan, William M.; Howard, Philip H.

doi:10.1002/etc.5620101007

Cited by 249 publications

(93 citation statements)

References 28 publications

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“…In addition to emission and dry deposition, acetaldehyde, methanol, acetone, and formaldehyde can be chemically produced from the oxidation of other BVOCs and destroyed via OH oxidation or photolysis (Millet et al, 2010;Jacob et al, 2005;Khan et al, 2015;DiGangi et al, 2011). The chemical production and removal cancel out each other, which can finally result in negligible net chemical effect as shown in this study (Fig.…”

Section: Classification Of Bvocsmentioning

confidence: 66%

“…If it is in the list, the most reliable H value for this compound shown in the list is used. Otherwise, the program HENRYWIN (Hine and Mookerjee, 1975;Meylan and Howard, 1991) in the software EPI Suite v4.11 (US EPA, 2017) is applied to obtain the H value. The program contains two methods to infer the H values referred to as the group method and the bond method.…”

Section: Henry's Law Constant (H )mentioning

confidence: 99%

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Boreal forest BVOC exchange: emissions versus in-canopy sinks

et al. 2017

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Abstract. A multilayer gas dry deposition model has been developed and implemented into a one-dimensional chemical transport model SOSAA (model to Simulate the concentrations of Organic vapours, Sulphuric Acid and Aerosols) to calculate the dry deposition velocities for all the gas species included in the chemistry scheme. The new model was used to analyse in-canopy sources and sinks, including gas emissions, chemical production and loss, dry deposition, and turbulent transport of 12 featured biogenic volatile organic compounds (BVOCs) or groups of BVOCs (e.g. monoterpenes, isoprene+2-methyl-3-buten-2-ol (MBO), sesquiterpenes, and oxidation products of mono-and sesquiterpenes) in July 2010 at the boreal forest site SMEAR II (Station for Measuring Ecosystem-Atmosphere Relations). According to the significance of modelled monthly-averaged individual source and sink terms inside the canopy, the selected BVOCs were classified into five categories:

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Section: Classification Of Bvocsmentioning

confidence: 66%

Section: Henry's Law Constant (H )mentioning

confidence: 99%

Boreal forest BVOC exchange: emissions versus in-canopy sinks

et al. 2017

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“…Meijer et al [34] found higher proportions of combustion-related PCNs, including CN 54, in more recent soil samples from the United Kingdom. For example, when CN 44 was detected, its isomer fraction relative to CN 42 ( [39]). 4).…”

Section: Congener Profiles and Source Indicatorsmentioning

confidence: 99%

“…The partition coefficients were averaged for each homologue (tri-and tetraCNs), and the standard error was propagated through the calculations. For comparison, temperature-adjusted Henry's Law constants were also calculated using HenryWin software (EPI Suite; U.S. Environmental Protection Agency, Washington, DC; detailed in Meylan and Howard [39]). For comparison, temperature-adjusted Henry's Law constants were also calculated using HenryWin software (EPI Suite; U.S. Environmental Protection Agency, Washington, DC; detailed in Meylan and Howard [39]).…”

Section: Fugacity Fractions and Air-water Exchangementioning

confidence: 99%

Spatial Distribution of Polychlorinated Naphthalenes in Air Over the Great Lakes and Air–water Gas Exchange in Lake Ontario

Helm¹,

Jantunen²,

Ridal³

et al. 2003

Environ Toxicol Chem

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High-volume air samples were collected during research cruises of Lake Superior in August 1996 and May 1997 and of Lake Ontario (North America) in July and September 1998 and June 2000 and analyzed for polychlorinated naphthalenes (PCNs). Levels of tetra- to octachloronaphthalene (sigmaPCN) varied spatially, with mean values (+/-SD) of 1.78 +/- 0.74 and 1.46 +/- 1.07 pg m(-3) for Lake Superior in 1996 and 1997, respectively, and of 5.53 +/- 2.19 and 5.60 +/- 2.24 pg m(-3) for Lake Ontario in 1998 and 2000, respectively. Evaporative sources were predominant, although combustion marker congeners such as tetrachloronaphthalenes 44 and 29 and pentachloronaphthalene 54 were present in most samples and were enhanced relative to technical PCN mixtures. The sigmaPCN concentrations were higher in Lake Ontario samples collected in the western half of the lake and when winds were from the west. Greater proportions of the population and industrial areas are located around the western part of Lake Ontario. Water-air fugacity ratios, calculated from air and water samples collected in June 2000, indicate that the trichloronaphthalenes are volatilizing from Lake Ontario, whereas the tetrachloronaphthalenes are close to equilibrium and the net deposition of tetrachloronaphthalenes can occur when the urban air plume influences levels over the lake.

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“…The solubility fit parameters for Halon-1301, SF 6 , CFC-11, CFC-113 and CFC-12 are summarized in Table 3. In contrast to the solubility of the CFCs and SF 6 , which have been well studied and directly measured (Bullister et al, 2002;Wilhelm et al, 1977), the solubility parameters of Halon-1301 have only been estimated by Deeds (2008), using the solubility estimation methods of Meylan and Howard (1991) and Meylan et al (1996). Actual solubility measurements of Halon-1301 are not available in the literature (according to our searches and further backed up by D. Deeds, personal communication, 6 March 2015).…”

Section: Sampling and Analysismentioning

confidence: 98%

Halon-1301 – further evidence of its performance as an age tracer in New Zealand groundwater

Beyer

Morgenstern

Raaij

et al. 2017

Hydrol. Earth Syst. Sci.

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Abstract. We recently discovered a new groundwater age tracer, Halon-1301, which can be used to date groundwater recharged after the 1970s. In a previous study, we showed that Halon-1301 reliably inferred groundwater age at the majority of groundwater sites studied. At those sites, ages inferred from Halon-1301 agreed with those inferred from SF 6 and tritium, two reliable widely applied groundwater age tracers. A few samples, however, showed reduced concentrations of Halon-1301, preventing meaningful age interpretation from its concentration. These reduced concentrations were likely a result of degradation or retardation of Halon-1301 in the aquifer. However, we could not provide full evidence for this due to the limited number of groundwater samples analysed (18 in total). In this study, we assess the potential of Halon-1301 as a groundwater age tracer for a larger dataset of groundwater samples under specific groundwater conditions, including highly anoxic young groundwater which can significantly degrade Halon-1301, to gain more information on the magnitude of occurrence and the causes of reduced Halon-1301 concentrations.In this study, we analysed 302 groundwater samples for Halon-1301, SF 6 , tritium and the CFCs CFC-11, CFC-12 and CFC-113. Comparison of age information inferred from the concentrations of these tracers allows assessment of the performance of Halon-1301 compared to other well established and widely used age tracers. The samples are taken from different groundwater environments in New Zealand and include anoxic and oxic waters with mean residence times ranging from < 2 years to over 150 years (tritium-free).

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Bond contribution method for estimating henry's law constants

Cited by 249 publications

References 28 publications

Boreal forest BVOC exchange: emissions versus in-canopy sinks

Boreal forest BVOC exchange: emissions versus in-canopy sinks

Spatial Distribution of Polychlorinated Naphthalenes in Air Over the Great Lakes and Air–water Gas Exchange in Lake Ontario

Halon-1301 – further evidence of its performance as an age tracer in New Zealand groundwater

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