Appendices of the Final Screening Assessment Petroleum Sector Stream Approach Gas Oils [Industry-Restricted] Chemical Abstracts Service Registry Numbers 64741-59-9 64741-82-8 Environment Canada Health Canada July 2013

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Appendices

• Back to the Appendices 1 to 4
• Appendix 5: Modelling results for environmental properties of industry restricted gas oils
  • Table A5.1. Results of Level III fugacity modelling of representative gas oil hydrocarbons (EQC 2003)
  • Table A5.2. Modelled data for primary (BioHCWin 2008; BIOWIN4 2009) and ultimate (BIOWIN3,5,6 2009; CATABOL, TOPKAT) degradation of gas oils components
  • Table A5.3. Modelled atmospheric degradation of representative structures in gas oils via reaction with hydroxyl radicals (AOPWIN 2008)
  • Table A5.4. Experimental BAFs for aromatic hydrocarbons
  • Table A5.5. Summary of empirical aquatic bioconcntration factors (BCFs) for various PAHs (adapted from European Commission 2008b)
  • Table A5.6. Fish BAF and BCF predictions for representative structures of gas oils usingArnot-Gobas three trophic level model (2004) with corrections for metabolism rate (k_M) and dietary assimilation efficiency (E_d)
  • Table A5.7a. Experimental BCFs for selected representative structures
  • Table A5.7b. Calculated kinetic rate constants for selected representative structures of gas oils
  • Table A5.8. Trophic magnification factors (TMF) for PAH in the marine food webs of Bohai Bay, Baltic Sea and Tokyo Bay
  • Table A5.9. Modelled acute aquatic toxicity data for CAS RN 64741-59-9 (PETROTOX 2009)
  • Table A5.10. Aquatic toxicity of Fuel Oil No. 2
  • Table A5.11. Aquatic toxicity of diesel fuel
  • Table A5.12. Estimated volume of water in contact with medium persistence oil for loading and transport processes via ship for various spill sizes (RMRI 2007)
  • Table A5.13. An analysis of modelled and experimental persistence and bioaccumulation data on petroleum hydrocarbons with respect to the Canadian Persistence and Bioaccumulation Regulations (Canada 2000)
• Go to the Appendices 6 and 7

Appendix 5: Modelling results for environmental properties of industry restricted gas oils

Table A5.1. Results of Level III fugacity modelling of representative gas oil hydrocarbons (EQC 2003)

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Table A 5.2. Modelled data for primary (BioHCWin 2008; BIOWIN4 2009) and ultimate (BIOWIN3,5,6 2009; CATABOL, TOPKAT) degradation of gas oils components

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Table A 5.2 cont. Modelled data for primary (BioHCWin 2008; BIOWIN4 2009) and ultimate (BIOWIN3,5,6 2009; CATABOL, TOPKAT) biodegradation of gas oil components

Abbreviations: BOD, biological oxygen demand; MITI, Ministry of International Trade & Industry, Japan

^[a] Half-life estimations are for non-specific media (i.e., water, soil and sediment).

^[b] Output is a numerical score from 0–5.

^[c] Output is a probability score.

^[*] Modelled results were found to be out of domain and therefore not considered for persistence. For modelled results of CATABOL that were found to be out of domain, it was assumed that results for TOPKAT, BIOWIN 5, 6 were also out of domain because these models use the same dataset. In these cases, only BIOWIN 3, 4 and BioHCWin were considered when determining the persistence of the component.

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Table A 5.3. Modelled atmospheric degradation of representative structures in gas oils via reaction with hydroxyl radicals (AOPWIN 2008)

^[a] Half-life estimations are for non-specific media (i.e., water, soil and sediment).

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Table A5.4. Experimental BAFs for aromatic hydrocarbons

Abbreviation: (expt.), experimental log K _ow data

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Table A5.5. Summary of empirical aquatic bioconcentration factors (BCFs) for various PAHs (adapted from European Commission 2008b)

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Table A5.6. Fish BAF and BCF predictions for representative structures of gas oils using Arnot-Gobas three trophic level model (2004) with corrections for metabolism rate (kM) and dietary assimilation efficiency (Ed)

^[a] Metabolic rate constant normalized to middle trophic level fish in Arnot-Gobas three trophic level model (2004) at weight = 184 g, temperature = 10°C, lipids = 6.8%) based on estimated QSAR vaues from BCFBAF v3.01, unless otherwise indicated.

^[b] Arnot-Gobas BCF and BAF predictions for midde trophic level fish using three trophic level model (Arnot and Gobas 2004) using normalized rate constant and correcting for observed or estimated dietary assimilation efficiency reported in Tables A5.7a and A5.7b (Appendix 5).

^[c] Based on rate constant for C₁₅ n-pentadecane.

^[d] Based on BCF and BMF rate constant for C₁₅ 2,6,10-trimethyldodecane.

^[e] Based on rate constant for C₉ 1,2,3-trimethylbenzene.

^[f] Based on rate constant data for octylcyclohexane.

^[g] Based on rate constant for n-octane.

^[h] Based on rate constant data forisopropyldecalin and diisopropyldecalin.

^[i] Based on rate constant data for isopropylhydrophenanthrene and 1-methyl-7-(isopropyl)-hydrophenanthrene.

^[j] Based on rate constant data for octahydrochrysene, perhydrochrysene and hexahydrochrysene.

^[k] Based on rate constant data for dodecahydrochrysene.

^[l] Based on rate constant data for octylbenzene and decylbenzene.

^[m] Based on rate constant data for octahydrophenanthrene.

^[n] Based on rate constant data for dodecahydrochrysens.

^[o] Based on rate constant data for ethylbiphenyl.

^[p] Based on rate constant data for fluorene as worst case (more bioavailable).

^[q] Bolded values refer to BAFs greater than or equal to 5000 based on the Persistence and Bioaccumulation Regulations (Canada 2000a).

^[*] Note: Alkanes C₂₀, isoalkanes C₂₀, two-ring cycloalkanes C₂₀ and one-ring aromatics C₂₀ all having values of log K_ow greater than  8 were excluded from this comparison, as model predictions may be highly uncertain for chemicals that have estimated log K_ow values greater than  8 (Arnot and Gobas 2003).
(expt.) = experimental log K_ow data.

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Table A5.7a. Experimental BCFs for selected representative structures

^[a] BCF and BAF predictions were performed using the Arnot-Gobas mass-balance kinetic model normalizing the metabolic rate constant according to fish weight, lipid content and temperature reported in study or protocol.

^[b] Fish weight, lipid content and water temperature used when specified in study. For CITI/NITE tests when conditions not known, fish weight = 30 g, lipid = 4.7%, temperature = 22oC for carp in accordance with MITI BCF test protocol. When more than one study was reported, the geomean of study values was used for model normalization inputs.

^[c] Kinetic mass-balance predictions made for middle trophic level fish (weight = 184 g, temperature = 10°C, lipid = 6.8%) in Arnot-Gobas three trophic level model (Arnot and Gobas 2004).

^[d] Calculated using growth-rate-corrected elimination half-life reported in BCF study.

^[e] Geometric mean of reported steady-state values.

^[f] Geometric mean of reported kinetic values.

^[g] Corrected BAF using dietary assimilation efficiency of 3.2%.

^[h] Structures that are included as analogues for the chosen representative structures.

^[*] Predictions generated with metabolism rate equal to zero due to negative predicted metabolism rate constant. Metabolism rate constant deemed erroneous or not applicable given log K_ow and BCF result (see kinetic rate constants table).

n/a – not applicable; study details could not be obtained to determine predicted BCFs and BAFs.

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Table A5.7b. Calculated kinetic rate constants for selected representative structures of gas oils

Table A5.7b cont. Calculated kinetic rate constants for selected representative structures of gas oils

^[a] Negative values of kM indicate possible kinetic model error, as the estimated rate of metabolism exceeds the total of all other elimination rate constants combined. Observed BCFs may thus not be explained by kinetic modelling of metabolic rate (e.g., steric hindrance, low bioavailability) and could also point to study exposure error. Negative values of kM are not included in the estimate of kT.

^[b] kT = (kE + kG).

^[c] Calculated using kinetic mass-balance BCF or BAF model based on reported rate kinetics of empirical study and correcting for log K_ow, fish body weight, temperature and lipid content of fish from cited study.

^[d] As reported in empirical study (geomean used when multiple values reported).

^[e] Structures that are included as analogues for the chosen representative structures.

^[f] Value adjusted so that predicted kT agrees with observed k2 reported in study.

^[g] Based on assimilation efficiency data for 6-n-butyl-2,3-dimethylnaphthalene.

^[h] Calculated using kinetic mass-approach when ke is known (Arnot et al. 2008a) and correcting for log K_ow, fish body weight, temperature and lipid content of fish from cited study.

^[1] BCF steady state (tissue conc./water conc.).

n/a – not applicable; study details could not be obtained to determine predicted BCFs and BAFs.

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^[a] Antilogs of the slopes of the regression equations for the lipid-based PAH concentrations versus d15N were used to calculate the TMFs.

^[*] Indicates a significant TMF slope.

^[a] PETROTOX was run in the low resolution mode that requires only an aromatic to aliphatic ratio and a boiling point range for each hydrocarbon block.

^[b] LL₅₀ refers to lethal loading, the amount of substance necessary to be added in order to kill 50% of test organisms (Ar:Al, aromatic : aliphatic ratio).

^[a] Bioaccumulation potential for carbon number with no experimental data will be assumed to be the same as for carbon numbers bracketing them. For example, the C₁₅ and C₂₀ cycloalkane monoaromatics were found to bioaccumulative, therefore, the carbon numbers between the ranges of C₁₅–C₂₀ for the cycloalkane monoaromatics will be assumed to be bioaccumulative.

P = Predicted persistence based on data from BioHCWin (2008), BIOWIN (2008), CATABOL (c2004–2008) and TOPKAT (2004).

B = Predicted fish BCFs and/or BAFs using the Arnot-Gobas three trophic level model (2003) with corrections for metabolism rate (kM) and dietary assimilation efficiency (Ed).

PB = representative structures that are potentially persistent and bioaccumulative.

Blank cells mean the representative structures are neither persistent nor bioaccumulative.

(-) indicates that no such carbon numbers exist within the group.

* Not modelled for bioaccumulation as there was no chosen representative structure, or the representative structure was excluded due to a log K_ow greater than 8 as model predictions may be highly uncertain for chemicals that have estimated log K_ow values greater than 8 (Arnot and Gobas 2003).