McKay, Donald. "Front matter" Multimedia Environmental Models ...

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Table 3.1 Sources of information on chemical properties and estimation methods (See Chapter 1.5 of Mackay, et al., Illustrated Handbooks of Physical Chemical Properties and Environmental Fate for Organic Chemicals, cited below, for more details) The Merck Index: An Encyclopedia of Chemicals, Drugs, and Biologicals (Annual), S. Budavarie, ed. Whitehouse Station, NJ: Merck & Co., 1996. Handbook of Chemistry and Physics, D. R. Lide, ed., 81/e. Boca Raton, FL: CRC Press. Verschueren’s Handbook of Environmental Data on Organic Chemicals. New York: John Wiley & Sons, 1997. Illustrated Handbook of Physical Chemical Properties and Environmental Fate for Organic Chemicals (in 5 volumes). D. Mackay, W. Y Shiu, and K. C. Ma. Boca Raton, FL: CRC Press, 1991–1997. Also available as a CD ROM. Handbook of Environmental Fate and Exposure Data for Organic Chemicals (several volumes), P. H. Howard, ed. Boca Raton, FL: Lewis Publications. Handbook of Environmental Degradation Rates, P. H. Howard et al. Boca Raton, FL: Lewis Publications. Lange’s Handbook of Chemistry, 15/e, J. A. Dean, ed. New York: McGraw-Hill, 1998. Dreisbach’s Physical Properties of Chemical Compounds, Vol I to III. Washington, DC, Amer. Chem. Soc. Technical Reports, European Chemical Industry Ecology and Toxicology Centre (ECETOC). Brussels, Belgium. Sax’s Dangerous Properties of Industrial Materials, 10/e. R. J. Lewis, ed. New York: John Wiley & Sons. Groundwater Chemicals Desk Reference, J. J. Montgomery. Boca Raton, FL: Lewis Publications, 1996. Genium Materials Safety Data Sheets Collection. Amsterdam, NY: Genium Publishing Corp. The Properties of Gases and Liquids, R. C. Reid, J. M. Prausnitz, and B. E. Poling. New York: McGraw-Hill, 1987. NIOSH/OSHA Occupational Health Guidelines for Chemical Hazards. Washington, DC: U.S. Government Printing Office. The Pesticide Manual, 12/e. C. D. S. Tomlin, ed. Loughborough, UK: British Crop Protection Council. The Agrochemicals Handbook, H. Kidd and D. R. James, eds. London: Royal Society of Chemistry. Agrochemicals Desk Reference, 2/e, J. H. Montgomery. Boca Raton, FL: Lewis Publications. ARS Pesticide Properties Database, R. Nash, A. Herner, and D. Wauchope. Beltsville, MD: U.S. Department of Agriculture, www.arsusda.gov/rsml/ppdb.html. Substitution Constants for Correlation Analysis in Chemistry and Biology, C. H. Hansch (currently out of print). New York: Wiley-Interscience. Handbook of Chemical Property Estimation Methods, W. J. Lyman, W. F. Reehl, D. H. Rosenblatt (currently out of print). New York: McGraw-Hill. Handbook of Property Estimation Methods for Chemicals, R. S. Boethling and D. Mackay. Boca Raton, FL: CRC Press, 2000. Chemical Property Estimation: Theory and Practice, E. J. Baum. Boca Raton, FL: Lewis Publications, 1997. Toolkit for Estimating Physiochemical Properties of Organic Compounds, M. Reinhard and A. Drefahl. New York: John Wiley & Sons, 1999. IUPAC Handbook. Research Triangle Park, NC: International Union of Pure and Applied Chemistry. Website for database and EPIWIN estimation methods, Syracuse, NY: Syracuse Research Corporation (http://www.syrres.com). ©2001 CRC Press LLC
of other, somewhat similar or homologous chemicals. An example is the series of chlorinated benzenes that vary systematically in properties from benzene to hexachlorobenzene. It is believed that some 50,000 to 80,000 chemicals are used in commerce. The number of chemicals of environmental concern runs to a few thousand. There are now numerous lists of “priority” chemicals of concern, but there is considerable variation between lists. It is not possible, or even useful, to specify an exact number of chemicals. Some inorganic chemicals ionize in contact with water and thus lose their initial identity. Some lists name PCBs (polychlorinated biphenyls) as one chemical and others as six groups of chemicals whereas, in reality, the PCBs consist of 209 possible individual congeners. Many chemicals, such as surfactants and solvents, are complex mixtures that are difficult to identify and analyze. One designation, such as naphtha, may represent 1000 chemicals. There is a multitude of pesticides, dyes, pigments, polymeric substances, drugs, and silicones that have valuable social and commercial applications. These are in addition to the numerous “natural” chemicals, many of which are very toxic. For legislative purposes, most jurisdictions have compiled lists of chemicals that are, or may be, encountered in the environment, and from these “raw” lists of chemicals of potential concern they have established smaller lists of “priority” chemicals. These chemicals, which are usually observed in the environment, are known to have the potential to cause adverse ecological and/or biological effects and are thus believed to be worthy of control and regulation. In practice, a chemical that fails to reach the “priority” list is usually ignored and receives no priority rather than less priority. These lists should be regarded as dynamic. New chemicals are being added as enthusiastic analytical chemists detect them in unexpected locations or toxicologists discover subtle new effects. Examples are brominated flame retardants, chlorinated alkanes, and certain very stable fluorinated substances (e.g., trifluoroacetic acid) that have only recently been detected and identified. In recent years, concern has grown about the presence of endocrine modulating substances such as nonylphenol, which can disrupt sex ratios and generally interfere with reproductive processes. The popular book Our Stolen Future, by Colborn et al. (1996) brought this issue to public attention. Some of these have industrial or domestic sources, but there is increasing concern about the general contamination by drugs used by humans or in agriculture. Table 3.2 lists about 200 chemicals by class and contains many of the chemicals of current concern. ©2001 CRC Press LLC 3.2 IDENTIFYING PRIORITY CHEMICALS It is a challenging task to identify from “raw lists” of chemicals a smaller, more manageable number of “priority” chemicals. Such chemicals receive intense scrutiny, analytical protocols are developed, properties and toxicity are measured, and reviews are conducted of sources, fate, and effects. This selection contains an element of judgement and is approached by different groups in different ways. A common thread among many of the selection processes is the consideration of six factors: quantity,
Page 1 and 2: McKay, Donald. "Front matter" Multi
Page 3 and 4: Multimedia Environmental Models The
Page 5 and 6: hensive, and reliable, and they hav
Page 7 and 8: Chapter 1 Introduction Chapter 2 So
Page 9 and 10: McKay, Donald. "Introduction" Multi
Page 11 and 12: It is now evident that our task is
Page 13 and 14: McKay, Donald. "Some Basic Concepts
Page 15 and 16: give the derived units directly wit
Page 17 and 18: Energy (joule, J) The joule, which
Page 19 and 20: particles (aerosols), or biota in w
Page 21 and 22: Worked Example 2.1 A three-phase sy
Page 23 and 24: (i) What is the concentration (C) i
Page 25 and 26: Answer ©2001 CRC Press LLC 5.1 kg,
Page 27 and 28: or or When t is zero, C is zero, th
Page 29 and 30: What is the absolute minimum piscic
Page 31 and 32: ©2001 CRC Press LLC C 1 = C O/(1 +
Page 33 and 34: containing nonequilibrium quantitie
Page 35 and 36: 1. Fallout of chemical from air to
Page 37 and 38: validated using real environments.
Page 39: ©2001 CRC Press LLC CHAPTER 3 Envi
Page 43 and 44: Table 3.2 List of Chemicals Commonl
Page 45 and 46: elatively high concentrations. This
Page 47 and 48: exists between toxicologists and ch
Page 49 and 50: determine priority. This is a subje
Page 51 and 52: Another important classification of
Page 53 and 54: Figure 3.1 (continued) ©2001 CRC P
Page 55 and 56: Table 3.5 (continued) dichlorometha
Page 57 and 58: Table 3.5 (continued) total PCB 326
Page 59 and 60: Figure 3.2 Plot of log K AW vs. log
Page 61 and 62: chlorofluoro compounds are very sta
Page 63 and 64: 3.3.2.7 Arsenic Compounds Arsenic,
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Page 67 and 68: Figure 4.1 Evaluative environments.
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Page 73 and 74: carbon figure for deeper sediments
Page 75 and 76: flows. The quality of this groundwa
Page 77 and 78: Table 4.2 Evaluative Environments A
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Page 81 and 82: Figure 5.1 Some principles and conc
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Page 85 and 86: Another useful quantity is the rati
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Page 89 and 90: ©2001 CRC Press LLC 5.3 PROPERTIES
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1.0. This, then, is the fugacity or
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where ©2001 CRC Press LLC pH is -l
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In terms of solubilities, S iA and
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The temperature coefficient is the
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(1982), Baum (1997) and Leo (2000).
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Although it may appear environmenta
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Figure 5.4 Illustration of quantita
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5.5 ENVIRONMENTAL PARTITION COEFFIC
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C S = K PC W benzene = 1.1 ¥ 0.001
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Mackay (1986), in an attempt to sim
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Compartment Definition of Fugacity
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high concentration in the fish, but
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heat capacity of 0.38 J/g°C requir
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Therefore, ©2001 CRC Press LLC f =
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©2001 CRC Press LLC Z T = S(V i/V
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©2001 CRC Press LLC air Z = P S /R
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Table 5.1 Table 5.1 Summary of Defi
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Figure 5.7 Fugacity form 1 for dedu
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Calculate the following physical-ch
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©2001 CRC Press LLC CHAPTER 6 Adve
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that all water will spend 100 days
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This enables us to conceive of, and
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©2001 CRC Press LLC f = 15/0.5 = 3
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D AS dominates. A residence time of
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and Therefore, ©2001 CRC Press LLC
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eaction situation in which there is
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The rate constants in each case are
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©2001 CRC Press LLC 1/t O = SD Ai/
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e achieved in 10 days. Detractors o
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sulfate to sulfide or by dechlorina
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to Zepp and Cline (1977) for the or
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©2001 CRC Press LLC 6.7 LEVEL II C
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Figure 6.3 Fugacity Level II calcul
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McKay, Donald. "Intermedia Transpor
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Figure 7.1 Illustration of nonequil
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5. Diffusion within soils, and from
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sionally, the term flux rate is use
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©2001 CRC Press LLC N = ABDC/ Dy m
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no currents or eddies. In practice,
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diffusivity, and some unknown layer
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where ©2001 CRC Press LLC X = y/ U
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fraction of the total volume that i
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Figure 7.6 Mass transfer at the int
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partition coefficient. The signific
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and the series retains a similar ra
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ments of resuspension rates are par
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Figure 7.8 Movement of air phase (k
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ates can thus be used to estimate m
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Figure 7.9 Combination of D values
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Figure 7.10 Four-compartment Level
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Table 7.2 Order of Magnitude Values
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Unlike the Level II calculation, it
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Figure 7.12 Sample Level III output
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McKay, Donald. "Applications of Fug
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applications. Citations are given t
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Another approach is to employ Monte
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LEVEL1B A six-compartment Level I p
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Figure 8.1 Air-water exchange proce
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The total rates of transfer are thu
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Figure 8.2 Chemical transport and t
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mean. For chemical between depths o
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8.5.2 Process Description The water
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learn the benefits of using fugacit
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where Figure 8.5 QWASI model: stead
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are similar to those described by M
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C F ª Z Ff W ª 1.608 mol/m 3 ª 4
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y Mackay et al. (1983), and an appl
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accordingly, but the final solution
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Figure 8.10 Fish bioaccumulation pr
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The nature of the processes control
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iomagnification is more significant
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An alternative and more elegant met
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8.11.2 Model of a Chemical Evaporat
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Paterson et al. (1991), and Hung an
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8.14.1 Introduction ©2001 CRC Pres
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mated again in mg/day. Food, the ot
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models. Most interest is in LRT in
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available from the University of To
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McKay, Donald. "Appendix" Multimedi
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©2001 CRC Press LLC
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