This work showcases the use of Moringa oleifera Lam. (MO) residues for the removal of a selected polar emerging organic compound (EC), caffeine, from water. The mechanisms of coagulation-flocculation, degradation, and adsorption are discussed by comparing green alternatives that uses MO cotyledon (MOC) extracts against Advanced Oxidation Processes (AOPs), as well as filtration experiments with moringa husk and commonly used materials (zeolite, activated carbon, gravel). Relevant coagulation-flocculation results show that caffeine removal using MOC extracts provide statistically similar results compared to a Fenton process. In addition, dynamic results found that the medium that removed most caffeine per unit mass was that of Moringa oleifera Lam. husk which is described by a physisorption process that follows the behavior of a deduced model (Bulk Balance Filtration Model-BBFM) that depends mainly of operation time and filter depth. The use of MO lignocellulosic wastes from agroindustry reduces the negative impact of these wastes in the environment and allows and efficient and sustainable use of a natural renewable resource, which otherwise does not enter in the value chain of the agroindustry production; moreover, carbon foot print may be reduced and communities may live in healthier living conditions.