Hydroxy esters atmospheric degradation: OH and Cl reactivity, products distribution and fate of the alkoxy radicals formed
- Autores
- Straccia Cepeda, Vianni Giovanna; Blanco, Maria Belen; Teruel, Mariano Andres
- Año de publicación
- 2023
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- Kinetic studies of the reaction of ethyl glycolate HOCH2C(O)OCH2CH3 with OH radicals (kOH) and Cl atoms (kCl) have been conducted by the relative method using a glass atmospheric reactor by “in situ” Fourier Transform Infrared (FTIR) and Gas Chromatography equipped with flame ionization detection by Solid Phase Micro Extraction (GC-FID/SPME) at room temperature and atmospheric pressure. The following relative rate coefficients were determined using several reference compounds and two different techniques: kEG + OH-FTIR = (4.36 ± 1.21) × 10−12; kEG + OH-GC-FID= (3.90 ± 0.74) × 10−12; and kEG + Cl-GC-FID= (6.40 ± 0.72) × 10−11 all values in units of cm3.molecule−1.s−1. Complementary product studies were performed under comparable conditions to the kinetic tests, in order to identify the reaction products and to postulate their tropospheric oxidation mechanisms. The reaction of OH radicals and Cl atoms with ethyl glycolate initiates via H-atom abstraction from alkyl groups of the molecule. Formic acid was positively identified as a reaction product by FTIR. On the other hand, formaldehyde, acetaldehyde, glycolic acid; and formic acid were identified by the GC-MS technique. The Structure–Activity Relationship, (SAR) calculations were also implemented to estimate the more favorable reaction pathways and compare them with the products identified. Tropospheric lifetimes of τOH = 34 h and τCl = 5.5 days were estimated to determine how these investigated reactions might affect the air quality. In this sense, average ozone production of [O3] = 0.75 and a Photochemical Ozone Creation Potential, POCP, of 38 were calculated for the hydroxyl ester studied.
Fil: Straccia Cepeda, Vianni Giovanna. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Blanco, Maria Belen. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Teruel, Mariano Andres. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina - Materia
-
ETHYL GLYCOLATE
INDUSTRIAL VOCS
KINETICS
MECHANISM
SAR
SMOG FORMATION - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
- Repositorio
.jpg)
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/226848
Ver los metadatos del registro completo
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Hydroxy esters atmospheric degradation: OH and Cl reactivity, products distribution and fate of the alkoxy radicals formedStraccia Cepeda, Vianni GiovannaBlanco, Maria BelenTeruel, Mariano AndresETHYL GLYCOLATEINDUSTRIAL VOCSKINETICSMECHANISMSARSMOG FORMATIONhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Kinetic studies of the reaction of ethyl glycolate HOCH2C(O)OCH2CH3 with OH radicals (kOH) and Cl atoms (kCl) have been conducted by the relative method using a glass atmospheric reactor by “in situ” Fourier Transform Infrared (FTIR) and Gas Chromatography equipped with flame ionization detection by Solid Phase Micro Extraction (GC-FID/SPME) at room temperature and atmospheric pressure. The following relative rate coefficients were determined using several reference compounds and two different techniques: kEG + OH-FTIR = (4.36 ± 1.21) × 10−12; kEG + OH-GC-FID= (3.90 ± 0.74) × 10−12; and kEG + Cl-GC-FID= (6.40 ± 0.72) × 10−11 all values in units of cm3.molecule−1.s−1. Complementary product studies were performed under comparable conditions to the kinetic tests, in order to identify the reaction products and to postulate their tropospheric oxidation mechanisms. The reaction of OH radicals and Cl atoms with ethyl glycolate initiates via H-atom abstraction from alkyl groups of the molecule. Formic acid was positively identified as a reaction product by FTIR. On the other hand, formaldehyde, acetaldehyde, glycolic acid; and formic acid were identified by the GC-MS technique. The Structure–Activity Relationship, (SAR) calculations were also implemented to estimate the more favorable reaction pathways and compare them with the products identified. Tropospheric lifetimes of τOH = 34 h and τCl = 5.5 days were estimated to determine how these investigated reactions might affect the air quality. In this sense, average ozone production of [O3] = 0.75 and a Photochemical Ozone Creation Potential, POCP, of 38 were calculated for the hydroxyl ester studied.Fil: Straccia Cepeda, Vianni Giovanna. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaFil: Blanco, Maria Belen. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaFil: Teruel, Mariano Andres. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaPergamon-Elsevier Science Ltd2023-10info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/226848Straccia Cepeda, Vianni Giovanna; Blanco, Maria Belen; Teruel, Mariano Andres; Hydroxy esters atmospheric degradation: OH and Cl reactivity, products distribution and fate of the alkoxy radicals formed; Pergamon-Elsevier Science Ltd; Chemosphere; 339; 139726; 10-2023; 1-100045-6535CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://linkinghub.elsevier.com/retrieve/pii/S0045653523019938info:eu-repo/semantics/altIdentifier/doi/10.1016/j.chemosphere.2023.139726info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:52:57Zoai:ri.conicet.gov.ar:11336/226848instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-03 09:52:58.115CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
| dc.title.none.fl_str_mv |
Hydroxy esters atmospheric degradation: OH and Cl reactivity, products distribution and fate of the alkoxy radicals formed |
| title |
Hydroxy esters atmospheric degradation: OH and Cl reactivity, products distribution and fate of the alkoxy radicals formed |
| spellingShingle |
Hydroxy esters atmospheric degradation: OH and Cl reactivity, products distribution and fate of the alkoxy radicals formed Straccia Cepeda, Vianni Giovanna ETHYL GLYCOLATE INDUSTRIAL VOCS KINETICS MECHANISM SAR SMOG FORMATION |
| title_short |
Hydroxy esters atmospheric degradation: OH and Cl reactivity, products distribution and fate of the alkoxy radicals formed |
| title_full |
Hydroxy esters atmospheric degradation: OH and Cl reactivity, products distribution and fate of the alkoxy radicals formed |
| title_fullStr |
Hydroxy esters atmospheric degradation: OH and Cl reactivity, products distribution and fate of the alkoxy radicals formed |
| title_full_unstemmed |
Hydroxy esters atmospheric degradation: OH and Cl reactivity, products distribution and fate of the alkoxy radicals formed |
| title_sort |
Hydroxy esters atmospheric degradation: OH and Cl reactivity, products distribution and fate of the alkoxy radicals formed |
| dc.creator.none.fl_str_mv |
Straccia Cepeda, Vianni Giovanna Blanco, Maria Belen Teruel, Mariano Andres |
| author |
Straccia Cepeda, Vianni Giovanna |
| author_facet |
Straccia Cepeda, Vianni Giovanna Blanco, Maria Belen Teruel, Mariano Andres |
| author_role |
author |
| author2 |
Blanco, Maria Belen Teruel, Mariano Andres |
| author2_role |
author author |
| dc.subject.none.fl_str_mv |
ETHYL GLYCOLATE INDUSTRIAL VOCS KINETICS MECHANISM SAR SMOG FORMATION |
| topic |
ETHYL GLYCOLATE INDUSTRIAL VOCS KINETICS MECHANISM SAR SMOG FORMATION |
| purl_subject.fl_str_mv |
https://purl.org/becyt/ford/1.4 https://purl.org/becyt/ford/1 |
| dc.description.none.fl_txt_mv |
Kinetic studies of the reaction of ethyl glycolate HOCH2C(O)OCH2CH3 with OH radicals (kOH) and Cl atoms (kCl) have been conducted by the relative method using a glass atmospheric reactor by “in situ” Fourier Transform Infrared (FTIR) and Gas Chromatography equipped with flame ionization detection by Solid Phase Micro Extraction (GC-FID/SPME) at room temperature and atmospheric pressure. The following relative rate coefficients were determined using several reference compounds and two different techniques: kEG + OH-FTIR = (4.36 ± 1.21) × 10−12; kEG + OH-GC-FID= (3.90 ± 0.74) × 10−12; and kEG + Cl-GC-FID= (6.40 ± 0.72) × 10−11 all values in units of cm3.molecule−1.s−1. Complementary product studies were performed under comparable conditions to the kinetic tests, in order to identify the reaction products and to postulate their tropospheric oxidation mechanisms. The reaction of OH radicals and Cl atoms with ethyl glycolate initiates via H-atom abstraction from alkyl groups of the molecule. Formic acid was positively identified as a reaction product by FTIR. On the other hand, formaldehyde, acetaldehyde, glycolic acid; and formic acid were identified by the GC-MS technique. The Structure–Activity Relationship, (SAR) calculations were also implemented to estimate the more favorable reaction pathways and compare them with the products identified. Tropospheric lifetimes of τOH = 34 h and τCl = 5.5 days were estimated to determine how these investigated reactions might affect the air quality. In this sense, average ozone production of [O3] = 0.75 and a Photochemical Ozone Creation Potential, POCP, of 38 were calculated for the hydroxyl ester studied. Fil: Straccia Cepeda, Vianni Giovanna. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina Fil: Blanco, Maria Belen. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina Fil: Teruel, Mariano Andres. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina |
| description |
Kinetic studies of the reaction of ethyl glycolate HOCH2C(O)OCH2CH3 with OH radicals (kOH) and Cl atoms (kCl) have been conducted by the relative method using a glass atmospheric reactor by “in situ” Fourier Transform Infrared (FTIR) and Gas Chromatography equipped with flame ionization detection by Solid Phase Micro Extraction (GC-FID/SPME) at room temperature and atmospheric pressure. The following relative rate coefficients were determined using several reference compounds and two different techniques: kEG + OH-FTIR = (4.36 ± 1.21) × 10−12; kEG + OH-GC-FID= (3.90 ± 0.74) × 10−12; and kEG + Cl-GC-FID= (6.40 ± 0.72) × 10−11 all values in units of cm3.molecule−1.s−1. Complementary product studies were performed under comparable conditions to the kinetic tests, in order to identify the reaction products and to postulate their tropospheric oxidation mechanisms. The reaction of OH radicals and Cl atoms with ethyl glycolate initiates via H-atom abstraction from alkyl groups of the molecule. Formic acid was positively identified as a reaction product by FTIR. On the other hand, formaldehyde, acetaldehyde, glycolic acid; and formic acid were identified by the GC-MS technique. The Structure–Activity Relationship, (SAR) calculations were also implemented to estimate the more favorable reaction pathways and compare them with the products identified. Tropospheric lifetimes of τOH = 34 h and τCl = 5.5 days were estimated to determine how these investigated reactions might affect the air quality. In this sense, average ozone production of [O3] = 0.75 and a Photochemical Ozone Creation Potential, POCP, of 38 were calculated for the hydroxyl ester studied. |
| publishDate |
2023 |
| dc.date.none.fl_str_mv |
2023-10 |
| dc.type.none.fl_str_mv |
info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion http://purl.org/coar/resource_type/c_6501 info:ar-repo/semantics/articulo |
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article |
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publishedVersion |
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http://hdl.handle.net/11336/226848 Straccia Cepeda, Vianni Giovanna; Blanco, Maria Belen; Teruel, Mariano Andres; Hydroxy esters atmospheric degradation: OH and Cl reactivity, products distribution and fate of the alkoxy radicals formed; Pergamon-Elsevier Science Ltd; Chemosphere; 339; 139726; 10-2023; 1-10 0045-6535 CONICET Digital CONICET |
| url |
http://hdl.handle.net/11336/226848 |
| identifier_str_mv |
Straccia Cepeda, Vianni Giovanna; Blanco, Maria Belen; Teruel, Mariano Andres; Hydroxy esters atmospheric degradation: OH and Cl reactivity, products distribution and fate of the alkoxy radicals formed; Pergamon-Elsevier Science Ltd; Chemosphere; 339; 139726; 10-2023; 1-10 0045-6535 CONICET Digital CONICET |
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eng |
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eng |
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Pergamon-Elsevier Science Ltd |
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Pergamon-Elsevier Science Ltd |
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CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas |
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