Computed ΔG^≠ (kcal mol⁻¹) Γ (%), k_app, k_f, and k_overall (M⁻¹ s⁻¹) of the CQAs + HOO˙ reactions in the studied media.

Comp.	Mechanisms		Pentyl ethanoate			Water
			ΔG≠	k app	Γ	States	ΔG≠	k app	F	k f	Γ
3CQA	SET					H2A−	34.3	15.9	0.799	3.84 × 10−13	0.0
						HA2−	6.4	1.20 × 108	0.201	2.41 × 107	4.8
	FHT	O6′–H	15.3	6.30 × 103	57.8	H2A−	15.9	4.80 × 103	0.799	3.84 × 103	0.0
		O7′–H	15.2	4.60 × 103	42.2		16.6	1.00 × 103	0.799	7.99 × 102	0.0
		O6′–H (HA2−)				HA2−	1.0	2.40 × 109	0.201	4.82 × 108	95.2
	k total			1.09 × 10 4						5.07 × 10 8
4CQA	SET					H2A−	32.3	17.2	0.788	1.10 × 10−8	0.0
						HA2−	6.4	1.30 × 108	0.212	2.76 × 107	5.2
	FHT	O6′–H	14.9	8.00 × 102	4.8	H2A−	16.2	2.10 × 103	0.788	1.65 × 103	0.0
		O7′–H	14.6	1.60 × 104	95.2		16.1	4.70 × 103	0.788	3.70 × 103	0.0
		O6′–H (HA2−)				HA2−	1.8	2.38 × 109	0.212	5.05 × 108	94.8
	k total			1.68 × 10 4						5.32 × 10 8
5CQA	SET					H2A−	38.2	15.1	0.869	5.56 × 10−16	0.0
						HA2−	6.8	6.60 × 107	0.131	8.65 × 106	6.8
	FHT	O6′–H	15.3	9.50 × 103	49.2	H2A−	18.0	2.40 × 102	0.869	2.09 × 102	0.0
		O7′–H	15.0	9.80 × 103	50.8		17.5	3.10 × 102	0.869	2.69 × 102	0.0
		O6′–H (HA2−)				HA2−	5.4	9.00 × 108	0.131	1.18 × 108	93.2
	k total			1.93 × 10 4						1.27 × 10 8