Supplementary material to "Key Role of Nitrogen-containing Oxygenated Organic Molecules (OOMs) in SOA Formation Evidenced by OH/NO <sub>3</sub> -induced Terpinolene Oxidation"

S1 Volatility Estimation and ClassificationThe group contribution method, i.e., SIMPOL.1 from the GECKO-A website (https://geckoa.lisa.u-pec.fr), is utilized to estimate the saturated vapor pressure.However, the dataset involved in SIMPOL.1 is limited in the calculation of the contribution of -OONO2 group, except for peroxyacetyl nitrate (PAN).Therefore, we also employed the optimized molecular formula parameterization method to assess the volatility of the OOMs 1, 2 , which considers the -OOH functional group of OOMs to enhance predictive accuracy.The governing equation is given below - Among them, 0 =0.475, =0.475, 0 =0.2, =0.9, =2.5.The OOMs generated by the further oxidation of alkyl radical (Ter-R) initiated by OH/NO3 radical from terpinolene was classified according to the volatility classification scheme for organic compounds proposed by Donahue et al.( 2012) 3 , i.e., ELVOC ( C * < 310 -4 g m -3 ), LVOC ( 310 -4 < C * < 0.3 g m -3 ), SVOC (0.3 < C * < 300 g m -3 ), intermediate volatility organic compounds (IVOC, 300 < C * < 310 6 g m -3 ) and volatile organic compounds ( VOC, C * > 310 6 g m -3 ), of which, ELVOC and LVOC are basically existed in the particulate phase, and SVOC is distributed in both gas phase and particle phase, depending on the atmospheric conditions.

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Publication Details

Published
2025-08-25
DOI
https://doi.org/10.5194/egusphere-2025-3219-supplement
Primary Topic
Water Quality Monitoring and Analysis
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article
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article

Supplementary material to "Key Role of Nitrogen-containing Oxygenated Organic Molecules (OOMs) in SOA Formation Evidenced by OH/NO 3 -induced Terpinolene Oxidation"

Juan Dang, Hongjin Wu, Weichen Yang, Shibo Zhang et al.
Water Quality Monitoring and Analysis
article

Supplementary material to "Key Role of Nitrogen-containing Oxygenated Organic Molecules (OOMs) in SOA Formation Evidenced by OH/NO 3 -induced Terpinolene Oxidation"

Juan Dang, Hongjin Wu, Weichen Yang, Shibo Zhang, Xiaomeng Zhang, Wenxing Wang, Qingzhu Zhang, Shuai Tian
article en

Abstract

S1 Volatility Estimation and ClassificationThe group contribution method, i.e., SIMPOL.1 from the GECKO-A website (https://geckoa.lisa.u-pec.fr), is utilized to estimate the saturated vapor pressure.However, the dataset involved in SIMPOL.1 is limited in the calculation of the contribution of -OONO2 group, except for peroxyacetyl nitrate (PAN).Therefore, we also employed the optimized molecular formula parameterization method to assess the volatility of the OOMs 1, 2 , which considers the -OOH functional group of OOMs to enhance predictive accuracy.The governing equation is given below - Among them, 0 =0.475, =0.475, 0 =0.2, =0.9, =2.5.The OOMs generated by the further oxidation of alkyl radical (Ter-R) initiated by OH/NO3 radical from terpinolene was classified according to the volatility classification scheme for organic compounds proposed by Donahue et al.( 2012) 3 , i.e., ELVOC ( C * < 310 -4 g m -3 ), LVOC ( 310 -4 < C * < 0.3 g m -3 ), SVOC (0.3 < C * < 300 g m -3 ), intermediate volatility organic compounds (IVOC, 300 < C * < 310 6 g m -3 ) and volatile organic compounds ( VOC, C * > 310 6 g m -3 ), of which, ELVOC and LVOC are basically existed in the particulate phase, and SVOC is distributed in both gas phase and particle phase, depending on the atmospheric conditions.

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Water Quality Monitoring and Analysis
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