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4-methyldodecane 13 12.2 3.3 6.7
2,6,10-trimethyldodecane 15 22.0 3.5
2,2,4,4,6,8,8-heptamethyl nonane 16 135.4 60
2,6,10,14-tetramethyl hexadecane
(pristane)
20 54.5 21.0 4.3
2,6,10,14-tetramethylhexadecane
(phytane)
20 54.5 28.0
Table 2. Predicted and experimental marine and freshwater half-life values for isoparaffins
(in bold, structure names for which BioHCwin predicts half-lives above 60
days; rows in orange show experimental values above 60 days)
Half-life predicted (days)
1000.0
100.0
10.0
Freshwater
P criterion
Marine Water
1.0
1.0 10.0 100.0
Half-life observed (days)
Figure 4. BioHCwin (Y-axis) vs. experimental half-lives (X-axis) for iso-paraffins
3.3 Mono-Naphthenic Hydrocarbons
The BioHCwin model predicts half-lives above 60 days for mono-naphthenic
hydrocarbons above C19 (Figure 5). Marine and freshwater experimental half-lives for
mono-naphthenic hydrocarbons up to C18 range from 1.7 to 55.9 days (Table 3). The
highest half-life, which is still well below the persistence criterion, was found for a C10
structure, cis-1,1,3,5-tetramethylcyclohexane, which is the most branched structure in the
experimental dataset. In several cases, there are data for multiple hydrocarbons with the
same number of carbons.
For carbon numbers for which persistence data are available, predicted and experimental
data are consistent, and all values up to C18 are below the persistence criterion (Figure
6). It can be concluded that, based on the available data, mono-naphthenic hydrocarbons
at or above C19 may have half-lives above the persistence criterion.
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