Moisture-related failure is one of the main concerns in the integrated circuit (IC) package design. To minimize such failure in multi-layered electronic assemblies and packages, it is important to develop a better understanding of the reliability at a molecular level. In this paper, molecular dynamics (MD) simulations were conducted to investigate the respective moisture diffusion into the epoxy molding compound (EMC) and at the EMC/Cu interface. Moisture diffusion coefficients into the bulk EMC material and at the EMC/Cu interface can be derived from the mean-squared displacements calculated from MD simulations. The MD results showed that the seepage along the EMC/Cu interface is more prevalent when compared to moisture diffusion into the bulk EMC and, thus, rendering it a dominant mechanism causing moisture induced interfacial delamination in plastic packages.