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Final Report Presented by Albert Censullo Professor Department of Chemistry

“Investigation of Low-Reactivity Solvents” Investigators: Albert Censullo, Dane Jones, Max Wills Cal Poly State University. Final Report Presented by Albert Censullo Professor Department of Chemistry Cal Poly State University San Luis Obispo, CA. “Investigation of Low-Reactivity Solvents”.

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Final Report Presented by Albert Censullo Professor Department of Chemistry

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  1. “Investigation of Low-Reactivity Solvents”Investigators:Albert Censullo, Dane Jones, Max WillsCal Poly State University Final Report Presented by Albert Censullo Professor Department of Chemistry Cal Poly State University San Luis Obispo, CA

  2. “Investigation of Low-Reactivity Solvents” • Produce database of physical and chemical properties • for selected solvents and solvent mixtures Project Objectives • Develop detailed chemical speciation • for selected hydrocarbon solvents

  3. Properties Basis for Selection; notes Name, trade name, synonyms Allows lookup by a number of naming systems CAS number Unique reference number; useful for links to other databases Formula, molecular weight Provides basic chemical information; not applicable for mixtures Structure Shows graphical structure; not applicable for mixtures Chemical Class Allows comparison with other chemically related substances MP, BP Provides information for storage/shipping conditions Vapor pressure (at reference temperature) Gives an estimate of volatility Evaporation rate (relative to butyl acetate) A practical measure of volatility Flash point Significant for safe handling Specific Gravity Allows conversion between mass and volume Viscosity Provides an insight into pouring/mixing characteristics Henry’s law constant Describes partitioning from aqueous phase into vapor Solubility in water Important for formulation compatibility and disposal Log Kow Gives info about partitioning between aqueous environment and biomass Kauri-butanol number Not applicable for all solvent classes Hildebrand parameter Widely used to allow comparisons of solvency abilities kOH Rate constant with hydroxyl radical, a scavenger for atmospheric VOCs MIR A measure of photochemical reactivity Toxic Air Contaminant Compliance with current regulations “Investigation of Low-Reactivity Solvents” Database Solvent Parameters

  4. “Investigation of Low-Reactivity Solvents” • Began with list of 383 solvents from ARB Consumer Product Survey • Identified some duplicate names • Obtained CAS numbers; • sorted to reveal duplicate names/CAS number assignments Database Solvent Selection • Prepared ranked list of top 100 solvents, by sales volumes • Draft list presented to ARB and RRAC • for comments, additions, deletions

  5. “Investigation of Low-Reactivity Solvents” • Alcohols (ALC) • Esters (EST) • Glycols (GLY) • Glycol Ethers (GLYE) • Halogenated (HAL) • Hydrocarbons (HYD) • Ketones (KET) • Nitrogen-Containing (NIT) • Propellants (PROP) • Miscellaneous (MISC) List of Solvent Classes

  6. “Investigation of Low-Reactivity Solvents” Members of Solvent Classes

  7. CAS number sorted “Investigation of Low-Reactivity Solvents” Members of Hydrocarbon Solvent Class

  8. “Investigation of Low-Reactivity Solvents” Members of Hydrocarbon Solvent Class

  9. “Investigation of Low-Reactivity Solvents” Database Home Page

  10. “Investigation of Low-Reactivity Solvents” Database Master List

  11. “Investigation of Low-Reactivity Solvents” Database Search by Name Form

  12. “Investigation of Low-Reactivity Solvents” Database Search by Class Form

  13. “Investigation of Low-Reactivity Solvents” Database Search by CAS Number Form

  14. “Investigation of Low-Reactivity Solvents” Database Sample Record

  15. VM&P Naphthas • Type I (regular) • Type II (high flash) • Type III (odorless) • Type IV (low aromatic) • Mineral Spirits and Stoddard Solvent • Type IA,B,C (full range) • Type IIA,B,C (high flash point) • Type IIIC (odorless) • Type IVA,B,C (low dry point) ASTM Designations for Hydrocarbon Solvents • High Flash Aromatic Naphtha • Type I • Type II

  16. “Investigation of Low-Reactivity Solvents” ASTM Designations for Hydrocarbon Solvents

  17. “Investigation of Low-Reactivity Solvents” ASTM Designations for Hydrocarbon Solvents

  18. “Investigation of Low-Reactivity Solvents” ASTM Designations for Hydrocarbon Solvents

  19. “Investigation of Low-Reactivity Solvents” ASTM Designations for Hydrocarbon Solvents

  20. “Investigation of Low-Reactivity Solvents” ASTM Designations for Hydrocarbon Solvents

  21. “Investigation of Low-Reactivity Solvents” ASTM Designations for Hydrocarbon Solvents

  22. “Investigation of Low-Reactivity Solvents” ASTM Designations for Hydrocarbon Solvents

  23. “Investigation of Low-Reactivity Solvents” ASTM Designations for Hydrocarbon Solvents

  24. “Investigation of Low-Reactivity Solvents” Sample Selection • Hydrocarbon mixtures targeted • 42 samples selected and analyzed Task: Chemical Speciation of Hydrocarbon Solvents

  25. “Investigation of Low-Reactivity Solvents” Sample Types Task: Chemical Speciation of Hydrocarbon Solvents

  26. “Investigation of Low-Reactivity Solvents” Analytical Methodologies • All samples run on 100 m capillary PDMS column, using GC-FID • All samples run on 100 m capillary PDMS column, using GC-MS • All samples run on 60 m capillary Carbowax, using GC-FID • Many samples used SPME for verification of aromatic peaks Task: Chemical Speciation of Hydrocarbon Solvents

  27. “Investigation of Low-Reactivity Solvents” Comparison of PDMS and Carbowax Columns 70000 40000 VM&P Naphtha 100 m column 60000 35000 VM&P Naphtha 60 m column aliphatic region 30000 50000 octane 25000 40000 aromatic region 1,2,4-trimethylcyclohexane Task: Chemical Speciation of Hydrocarbon Solvents 20000 30000 1,3-dimethyl benzene 15000 xylenes 20000 10000 10000 nonane 5000 10 15 20 25 35 40 45 50 retention time/minutes retention time/minutes

  28. “Investigation of Low-Reactivity Solvents” Sampling With SPME • Silica fiber tip coated with Carbowax-divinylbenzene (or other adsorbing material) is placed in contact with solvent headspace • Solvent molecules in headspace are adsorbed and concentrated on fiber • Fiber is withdrawn into protective metal sheath and inserted into hot GC injection port where solvent molecules are thermally desorbed onto column Task: Chemical Speciation of Hydrocarbon Solvents Metal Sheath Fiber Tip

  29. SPME Sampling of Solvent Headspace SPME Injector PTFE Septum Cap Coated Silica Fiber 40 mL Vial 5 mL Dioctyl Phthalate, Solvent, Internal Standards

  30. SPME vs. Direct Injection for Hydrocarbons “Investigation of Low-Reactivity Solvents”

  31. “Investigation of Low-Reactivity Solvents” Selectivity of SPME for Aromatics, Carbowax Column Equal masses of each component, 250C Task: Chemical Speciation of Hydrocarbon Solvents

  32. SPME vs. Direct Injection for Hydrocarbons “Investigation of Low-Reactivity Solvents” VM&P Naphtha and xylenes on Carbowax Column Task: Chemical Speciation of Hydrocarbon Solvents

  33. Representative Chromatograms “Investigation of Low-Reactivity Solvents”

  34. “Investigation of Low-Reactivity Solvents” Format for Results • Summary sheets by carbon number • Normal paraffins • Isoparaffins • Cyclic paraffins • Unidentified paraffins • Aromatics • Detailed species profiles Task: Chemical Speciation of Hydrocarbon Solvents

  35. Distillation Range Carbon Number Distribution, Wt% Composition,Wt% Product C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 C15 C16 C17 C18 C19 Total n-PAR i-PAR c-PAR u-PAR AROM “Investigation of Low-Reactivity Solvents” Summary sheets by carbon number Task: Chemical Speciation of Hydrocarbon Solvents

  36. Species Profile Format “Investigation of Low-Reactivity Solvents”

  37. “Investigation of Low-Reactivity Solvents”Investigators:Albert Censullo, Dane Jones, Max WillsCal Poly State University Final Report Presented by Albert Censullo Professor Department of Chemistry Cal Poly State University San Luis Obispo, CA

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