Abstract Numerical simulation of the leaching behaviour of treated wood is the most pertinent and less expensive method for the prediction of biocides' release in water. Few studies based on mechanistic leaching models have been carried out so far. In this work, a coupled chemistry-mass transport model is developed for simulating the leaching behaviour of inorganic (Cu, B) and organic (Tebuconazole) biocides from CBA-amine treated wood. The model is based on experimental investigations (lab-scale leaching tests coupled with chemical and structural analysis). It considers biocides' interactions with wood solid components and with extractives (literature confirmed reactions), as well as transport mechanisms (diffusion, convection) in different compartments. Simulation results helped at identifying the main fixation mechanisms, like (i) direct complexation of Cu by wood-phenolic and -carboxylic sites (and not via monoethanolamine; complex) on lignin and hemicellulose and strong dependence on extractives' nature, (ii) pH dependent binding of tebuconazole on polarized OH moieties on wood. The role of monoethanolamine is to provide a pore-solution pH of about 7.5, when copper solubility is found to be weakest. The capability of the developed model to simulate the chemical and transport behaviour is the main result of this study. Moreover, it proved that characterization leaching tests (pH dependency and dynamic tests), combined with appropriate analytical methods are useful experimental tools. Due to its flexibility for representing and simulating various leaching conditions, chemical-transport model developed could be used to further simulate the leaching behaviour of CBA treated wood at larger scales.