A New Rapid Determination Method of Soil Organic Carbon Adsorption Coefficients of Pesticides with Soil Column Liquid Chromatography

Soil column liquid chromatography (SCLC) was developed to determine soil organic carbon adsorption coefficients (E-oc) for chemicals. The uptake by soil of pesticides from water can be conveniently calculated from the related breakthrough curves (BTC). The nine pesticides chosen for determination in this study are soluble ones, with their water solubility ranging from 62 mg/L to Z mg/L. In comparing with existing methods of K-oc, SCLC possesses rapid, online and accurate characteristics.

QSPR Studies on lgK_(ow) and lgK_(oc) of Fluorobenzenes and Property Parameters Based on HF and DFT Calculations

Quantum chemistry parameters of 22 fluorobenzenes were computed at six levels using Hartree-Fock and DFT methods. Based on the experimental data of n-octanol/water partition coefficient （lgKow）, a three-parameter （dipole moments （μ）, zero point energy （ZPE） and free energy （G°）） quantitative correlation equation that can predict IgKow was developed using structural and thermodynamic parameters as theoretical descriptors. Similarly, based on experimental data of soil organic carbon sorption coefficient （lgKoc）, the other three-parameter （the most negative atomic net charge of molecule （q^-）, dipole moments （μ） and molecular volume （Vi）） quantitative correlation equation that can predict lgKoc was given. Quantitative correlation equations based on B3LYP/6- 311 G^＊＊ calculation were validated by VIF （variance inflation factors） and t-test and used to predict IgKow and lgKoc of a series of compounds. The result showed that the correlation and prediction ability of lgKoc equations based on three levels of HF/STO-3G, B3LYP/6-31 G^＊ and B3LYP/6- 311G^＊＊ are all more advantageous than those based on AMI.

Dependence of the coefficient of ultrasonic velocity on the coefficient of free length in organic liquids

On the basis of Jacobson's free length theory and the theory of pressure coefficient and temperature coefficient of free length in liquids, the relationship between the pressure coefficient of ultrasonic velocity and the pressure coefficient of free length, and the relationship between the temperature coefficient of ultrasonic velocity and the temperature coefficient of free length were studied. Relevant equations were given, and the pressure coefficient and temperature coefficient of ultrasonic velocity were calculated, which are in agreement with the measured values.

Acid-catalyzed heterogeneous reaction of 3-methyl-2-buten-1-ol with hydrogen peroxide

Acid-catalyzed heterogeneous oxidation with hydrogen peroxide（H2O2） has been suggested to be a potential pathway for secondary organic aerosol（SOA） formation from isoprene and its oxidation products. However, knowledge of the chemical mechanism and kinetics for this process is still incomplete. 3-Methyl-2-buten-1-ol（MBO321）, an aliphatic alcohol structurally similar to isoprene, is emitted by pine forests and widely used in the manufacturing industries. Herein the uptake of MBO321 into H2SO4-H2O2mixed solution was investigated using a flow-tube reactor coupled to a mass spectrometer. The reactive uptake coefficients（γ） were acquired for the first time and were found to increase rapidly with increasing acid concentration. Corresponding aqueous-phase reactions were performed to further study the mechanism of this acid-catalyzed reaction. MBO321 could convert to 2-methyl-3-buten-2-ol（MBO232） and yield isoprene in acidic media. Organic hydroperoxides（ROOHs） were found to be generated through the acid-catalyzed route,which could undergo a rearrangement reaction and result in the formation of acetone and acetaldehyde. Organosulfates, which have been proposed to be SOA tracer compounds in the atmosphere, were also produced during the oxidation process. These results suggest that the heterogeneous acid-catalyzed reaction of MBO321 with H2O2 may contribute to SOA mass under certain atmospheric conditions.