Table 1.

Hazards associated with compounds identified and confirmed by retention time matching in heated emissions of oil diluents at 250°C.

Oil	Trial	Common name	Formula	CAS#	Hazard*	Match Factor	RT	Area
VEA	First	Acetic acid	C2H4O2	64-19-7	+	75	7.7	2.64E+09
VEA	Second	Acetic acid	C2H4O2	64-19-7	+	81	7.7	2.25E+09
VEA	First	Acetone	C3H6O	67-64-1	+	41a	4.6	3.97E+08
VEA	Second	Acetone	C3H6O	67-64-1	+	78	4.7	1.60E+08
VEA	First	Formic acid	CH2O2	64-18-6	+	99	5.3	2.11E+08
VEA	Second	Formic acid	CH2O2	64-18-6	+	99	5.3	1.30E+08
VEA	First	Methylpropenal (methacrolein)	C4H6O	78-85-3	++	63	6.7	1.61E+08
VEA	Second	Methylpropenal (methacrolein)	C4H6O	78-85-3	++	97	6.8	1.40E+08
VEA	First	Isovaleraldehyde	C5H10O	590-86-3	+	96	10.1	1.52E+08
VEA	Second	Isovaleraldehyde	C5H10O	590-86-3	+	94	10.1	1.10E+08
VEA	First	2-Methylheptane	C8H18	592-27-8	++	98	15.9	2.22E+08
VEA	Second	2-Methylheptane	C8H18	592-27-8	++	98	15.9	1.60E+08
VEA	First	Farnesane	C15H32	3891-98-3	++	19a	35.7	4.24E+08
VEA	Second	Farnesane	C15H32	3891-98-3	++	80	35.7	2.80E+08
VEA	First	Hexahydrofarnesyl acetoneb	C18H36O	502-69-2	–	81	42.6	2.64E+08
Vitamin E	First	Acetone	C3H6O	67-64-1	+	97	4.9	1.50E+07
Vitamin E	First	Acetic acid	C2H4O2	64-19-7	+	98	8.6	3.24E+07
Vitamin E	Second	Acetic acid	C2H4O2	64-19-7	+	98	8.1	1.02E+08
Vitamin E	Second	2-Methylheptane	C8H18	592-27-8	++	93	15.9	5.42E+07
Vitamin E	Second	Pristane	C19H40	1921-70-6	+	94	39.6	3.13E+08
Vitamin E	First	Hexahydrofarnesyl acetone	C18H36O	502-69-2	–	98	41.5	2.37E+08
Vitamin E	Second	Hexahydrofarnesyl acetone	C18H36O	502-69-2	–	97	41.1	5.05E+08
Vitamin E	Second	Phytol	C20H40O	150-86-7	+	85	42.3	1.57E+08
Coconut	First	Formic acid	CH2O2	64-18-6	+	99	5.4	8.94E+07
Coconut	First	Acetic acid	C2H4O2	64-19-7	+	97	8.4	2.00E+08
Coconut	First	2-Nonanone	C9H18O	821-55-6	+	98	27.4	1.46E+08
Coconut	First	Nonanal	C9H18O	124-19-6	+	99	27.9	1.56E+08
MCT	First	Ethanol	C2H6O	64-17-5	–	99	4.2	4.51E+06
MCT	First	Formic acid	CH2O2	64-18-6	+	98	5.5	1.09E+07
MCT	First	Acetic acid	C2H4O2	64-19-7	+	98	7.9	3.09E+07
MCT	First	2-Nonanone	C9H18O	821-55-6	+	98	27.4	2.12E+07
MCT	First	Nonanal	C9H18O	124-19-6	+	98	27.9	1.22E+07

^*Hazard assigned to groups using PubChem and Globally Harmonized System (GHS) classification hazard class with the highest hazard class being used for designation (i.e., higher hazard group can include lower hazard class): “–“ = Physical hazard only (H220, H225, H226), or environmental hazard only (H400, H410, H411, H412, H413), or no hazards noted in PubChem; “+” = Oral acute toxicity (H301, H302), skin corrosion/irritation (H314, H315, H316), skin sensitization (H317), serious eye damage/eye irritation (H319), respiratory tract irritation or narcotic effects from a single exposure with specific target organ toxicity (H335, H336), germ cell mutagenicity (H340, H341), carcinogenicity (H350, H351), reproductive toxicity (H360D, H360FD, H361, H361d, H361f), and/or repeated exposure with specific target organ toxicity (H372, H373); and “++” = Aspiration hazard (H304) and/or acute inhalation toxicity (H330, H331, H332, or H333).

^aThese low match factors were a result of noisy mass spectrum compared to NIST11 library.

^bidentified as 1,2-epoxynonadecane, CAS#67860-04-2, in second trial but not confirmed with retention time matching (see Supplementary Table 3). Common name taken from Chemspider (http://www.chemspider.com/). Area is the component area after mass spectral deconvolution. Match factor is the automated NIST mass spectral quality factor ranging from 0 to 100 with higher numbers indicating a better match with standard spectra. RT is the retention time of the deconvoluted peak in minutes.