Delignification of biomass is a primary step in biomass pretreatment in fermentation based synthesis of alcoholic biofuels. This paper attempts to give mechanistic insight into ultrasound-assisted delignification of biomass. Parthenium hysterophorus (carrot grass) has been used as the model biomass. The approach of study is to couple simulations of cavitation bubble dynamics to the experiments on delignification. Best values of delignification parameters with ultrasound have been identified as temperature = 303 K, NaOH concentration = 1.5% w/v, and biomass concentration = 2% w/v. Characterization of delignified biomass has been carried out using FTIR spectroscopy and XRD and FESEM techniques. Both physical and chemical effects of transient cavitation contribute to delignification. The physical effect of shock waves leads to depolymerization of lignin matrix through homolytic cleavage of phenyl ether alpha-O-4 and beta-O-4 bonds. The chemical effect of radical generation causes hydroxylation/oxidation of the aromatic moieties and side chain elimination. Due to these peculiar mechanisms, ultrasound treatment gives effective delignification at ambient temperature and with lesser requirement of delignifying agents. Cavitation also causes decrystallization of cellulose due to partial depolymerization. Kinetic analysis of delignification at best values of parameters has revealed 2-fold enhancement with ultrasound as compared to mechanically agitated treatment.