This aims to analyze and causal factor the 21st century leadership 4.0 of science educational for sustainable. This study was a mixed method research, which combined both qualitative was a documentary review, and collected by participatory action learning through brain storming to analyze the 21st Century leadership 4.0 of science educational for sustainable of competencies and skills, the quantitative was a questionnaire survey to a causal factor the 21st century leadership 4.0 of science educational for sustainable of competencies and skills to collection. The data analysis of the qualitative through analyzed by using three main stages, i.e., data reduction, data organization, data interpretation to conclusion, the quantitative was analyzed by descriptive statistically analysis including mean, standard deviation, and structural equation modeling (SEM). The study revealed that the 21st century leadership 4.0 of science educational for sustainable of competency were professional leadership role, leadership under change, leadership skills 4.0 in the 21st century, development in the pace with change, creativity and creative tension, and hold true assessments, and of skill were “ 6R12C3E” elements. A causal factor the 21st century leadership 4.0 of science educational for sustainable was statistically significant at a level of .05 level. The key findings are discussed and their implications are also presented.

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