Benzene, toluene, and xylene (BTX) were considered severe types of volatile organic compounds (VOCs) that adversely affect the environment. Therefore, this research directed to BTX removal using a combination technique between molecular imprinted polymer (MIP) and ultrasound (US) to achieve high BTX removal efficiency. MIP was synthesized, characterized, and followed by an optimization process for the different conditions to obtain the optimum factors that achieve high BTX removal efficiency. Isothermal and kinetic modeling was established to identify the adsorption nature of the BTX removal process. Results stated that MIP/US was the best treatment that furtherly optimized to achieve 98.3 %, 98.5 %, and 99 % BTX removal efficiency for 100 ppm concentration of BTX, after a 10-minute contact time. Furthermore, the optimization process stated that by using 500 ppm BTX concentration, 2 g/l MIP dose, after 10 min contact time, Benzene removal was 91.517 %, Toluene removal was 95.517 %, and Xylene achieved 77.84 % removal at 50-ultrasound power. Freundlich isotherm and pseudo-second-order reaction were formfitting well with the BTX removal process. Monte Carlo and adsorption simulation conducted through Material studio gateway, and the simulation outputs confirm that MIPs is a good candidate for BTX removal with higher adsorption efficiency.