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Discussion papers
https://doi.org/10.5194/acp-2019-662
© Author(s) 2019. This work is distributed under
the Creative Commons Attribution 4.0 License.
https://doi.org/10.5194/acp-2019-662
© Author(s) 2019. This work is distributed under
the Creative Commons Attribution 4.0 License.

Submitted as: research article 09 Aug 2019

Submitted as: research article | 09 Aug 2019

Review status
This discussion paper is a preprint. It is a manuscript under review for the journal Atmospheric Chemistry and Physics (ACP).

Atmospheric fate of a series of Methyl Saturated Alcohols (MSA): Kinetic and Mechanistic study

Inmaculada Colmenar1,2, Pilar Martin1,2, Beatriz Cabañas1,2, Sagrario Salgado1,2, Araceli Tapia1,2, and Inmaculada Aranda1,2 Inmaculada Colmenar et al.
  • 1Universidad de Castilla La Mancha, Departamento de Química Física, Facultad de Ciencias y Tecnologías Químicas, Avda. Camilo José Cela S/N, 13071 Ciudad Real, Spain
  • 2Universidad de Castilla La Mancha, Instituto de Combustión y Contaminación Atmosférica (ICCA), Camino Moledores S/N, 13071 Ciudad Real, Spain

Abstract. The atmospheric fate of a series of Methyl Saturated Alcohols (MSA) has been evaluated through the kinetic and reaction product studies with the main atmospheric oxidants. Rate coefficients (in cm3 molecule−1 s−1 unit) measured at ~ 298 K and atmospheric pressure (~ 740 Torr) were as follows: (3.71 ± 0.53) × 10−10, (1.91 ± 0.65) × 10−11 and (2.92 ± 1.38) × 10−15 for reaction of E-4-methyl-cyclohexanol with Cl, OH and NO3, respectively. (2.70 ± 0.55) × 10−10 and (5.57 ± 0.66) × 10−12 for reaction of 3,3-dimethyl-1-butanol with Cl and OH radical respectively and (1.21 ± 0.37) × 10−10 and (10.51 ± 0.81) × 10−12 for reaction of 3,3-dimethyl-2-butanol with Cl and OH radical respectively. The main detected products were 4-methylcyclohexanone, 3,3-dimethylbutanal and 3,3-dimethyl-2-butanone for the reactions of E-4-methyl-cyclohexanol, 3,3-dimethyl-1-butanol and 3,3-dimethyl-2-butanol respectively with the three oxidants. A tentative estimation of yields have been done obtaining the following ranges (25–60) % for 4-methylcyclohexanone, (40–60) % for 3,3-dimethylbutanal and (40–80) % for 3,3-dimethyl-2-butanone. Other products as HCOH, 2,2-dimethylpropanal and acetone have been identified in the reaction of 3,3-dimethyl-1-butanol and 3,3-dimethyl-2-butanol. The yields of these products indicate a hydrogen abstraction mechanism at different sites of the alkyl chain in the case of Cl reaction and a predominant site in the case of OH and NO3 reactions, supported by SAR methods prediction. Tropospheric lifetimes (τ) of these MSA have been calculated using the experimental rate coefficients. Lifetimes are in the range of 0.6–2 days for OH reactions, 8–13 days for NO3 radical reactions and 1–3 months for Cl atoms. In coastal areas the lifetime due to the reaction with Cl decreases to hours. The global tropospheric lifetimes calculated, and the polyfunctional compounds detected as reaction products in this work, imply that the Methyl Saturated Alcohols could contribute to ozone and nitrated compound formation at local, but also regional and even to global scale. Therefore, the use of large saturated alcohols as additives in biofuels must be taken with caution.

Inmaculada Colmenar et al.
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Short summary
Saturated methyl alcohols, can be a potential alternative fuel. Before its massive use the knowledge about their atmospheric reactivity and implications must be established in order to avoid negative effect on life and non-life ecosystems. Laboratory results presented in this work about the atmospheric reactivity of E-4-methylcyclohexanol, 3,3-dimethyl-1-butanol and 3,3-dimethyl-2-butanol, reveal that uncontrolled emissions of these compounds would cause important atmospheric implications.
Saturated methyl alcohols, can be a potential alternative fuel. Before its massive use the...
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