1. 1 st Open NoMiracle workshop, June 2006, Ispra Emission estimates for industrial chemicals as driving factor for scenario selection - Area distributed emission profiles for industrial chemicals Patrik Fauser Estimating and mapping emissions of industrial chemicals at the European Scale - Emission estimates are the logical starting point in risk assessment of chemicals - Emissions occur during all stages, from production, processing, use and disposal - Emissions vary greatly for different chemicals, due to chemical properties, production processes, products, use patterns and disposal - Especially for the industrial chemicals (semi-VOCs and VOCs) the variety of chemicals is very large - Emission estimates are often the most uncertain link in a risk assessment

2. 1 st Open NoMiracle workshop, June 2006, Ispra Patrik Fauser Estimating and mapping emissions of industrial chemicals at the European Scale 1)Definition of chemicals to be included 2)Quantification of production and use amounts 3)Distribution of chemicals to products and activities 4)Quantification of emission factors for each chemical and use 5)Specify location of releases, and mapping A complete emission inventory includes:

3. 1 st Open NoMiracle workshop, June 2006, Ispra Choice of chemicals A risk chemical can be defined as a chemical that occurs in concentrations that may cause unwanted effects on humans and/or the environment, analogous to the PEC/PNEC approach. Choice of chemicals is an important output of scenario selection procedure, and to make any subjective pre-selection would overrule an important objective in NoMiracle; Not be restricted by existing assumptions and judgements. However! Important and thorough work has already been done that contain very detailed knowledge, and this knowledge may be extrapolated to many more chemicals. Patrik Fauser Estimating and mapping emissions of industrial chemicals at the European Scale

4. 1 st Open NoMiracle workshop, June 2006, Ispra Patrik Fauser Estimating and mapping emissions of industrial chemicals at the European Scale Choice of chemicals: Risk Assessment Reports (RARs)made for existing chemicals: 1) Produced and used amount of specific chemical in the EU 2) Names (locations) of producers and importers. No link is available between company name and produced/processed amount of chemicals 3) Products and uses that the chemicals are associated with. The use is categorised as use in closed systems, use resulting in inclusion into or onto matrix, non-dispersive use and dispersive use 4) Releases to wastewater, air, soil, surface water, sea/estuaries and landfills on a local scale (non-dispersive and wide-dispersive), regional and continental scale 5) PECs for the same compartments and spatial scales as above 6) Physico/chemical properties 7) Ecotoxicological and human toxicological parameters Four priority lists 141 chemicals, 77 RARs, 35 are used as training chemicals in NoMiracle

5. 1 st Open NoMiracle workshop, June 2006, Ispra Patrik Fauser Estimating and mapping emissions of industrial chemicals at the European Scale A Chemical B CAS no. D Total annual use E Use in closed industrial processes Non- dispersive use F Use as intermediate Use in closed systems, or inclusion into onto matrix G solvent (househ., professio nal trade etc.) H solid products (fixed or dissolved in matrix) I detergent s (househ., professio nal trade etc.) J clothing, textiles,le ather K cosmetic s L other M formed by natural/ industrial processe s N Wide dispersiv e use (sum column G to M) O fuel (traffic) chloro alkanes, c10- 13 85535-84- 815000943018451310573503778 benzene, c10-13 alkyl derivs 67774-74- 745000002786001400 4,4'- methylenedianiline101-77-94320000 40000 2-(2- butoxyethoxy)ethan ol112-34-54660002330168002750044300 edetic acid (EDTA)60-00-45390069890133043,19575614247,2 aniline62-53-35300000547739760194002811 benzene71-43-272470000 1410000 acetonitrile75-05-8100009300700119391,5120091,5 trichloroethylene79-01-6138000631404500029860 acrylamide79-06-11000000100,1 acrylic acid79-10-7810000415004150001527,2539,51662232,7 methyl acetate79-20-9300000480011188,85594,416783,2 naphthalene91-20-3200000013700020003351,525351,520000 methacrylic acid79-41-440000024275,712130151 3,4-dichloroaniline95-76-1120000107460 cumene98-82-8410000003310750205000 styrene100-42-53743000037400061993,8 2-ethylhexyl acrylate103-11-77000008998216,21,818 1,4-dichlorobenzene106-46-7255001007118,2335,77724007275,77 Buta-1,3-diene106-99-018920000181630811,98771378475691,9971896 Used amounts, use in industry and consumer products, ECB reports. Units are in tonnes per year.

6. 1 st Open NoMiracle workshop, June 2006, Ispra Patrik Fauser Estimating and mapping emissions of industrial chemicals at the European Scale ChemicalCAS no.wastewaterairSoil local non- disp release 1) (kg/d) local wide- disp release 2) (kg/d) regional 3) (kg/y) EU (kg/y) local non- disp release 1) (kg/d) local wide- disp release 2) (kg/d) regional 3) (kg/y) EU (kg/y) local non- disp release 1) (kg/d) local wide- disp release 2) (kg/d) regional 3) (kg/y) EU (kg/y) chloro alkanes, c10- 1385535-84-852,308174102,917387990,51239,39393,9 benzene, c10-13 alkyl derivs67774-74-70,151080402000200 4,4'- methylenedianiline101-77-90,782832550 2-(2- butoxyethoxy)ethan ol112-34-5134,432,71941800174835005,63166,47117506424000 edetic acid (EDTA)60-00-4560,522895000260590000,02425820005239000 aniline62-53-36,193544260230010,2511716000146000 benzene71-43-29032585000232620001413182910001,65E+0836265500590000 acetonitrile75-05-82776,703120144968001528,21006040099954290 trichloroethylene79-01-613,030,09652246746605873451,1519,876373080481969102,44730060400 acrylamide79-06-10,5018599120840000,20016766103 acrylic acid79-10-7323,48330,33521800097300021,90,20554000277000 methyl acetate79-20-9313,273,55450004020001461817876132800011958000 naphthalene91-20-321,3912077,146007,716,11336089063211965809137,7640367,7 methacrylic acid79-41-41086,13380000325000333340003700000 3,4-dichloroaniline95-76-12,83333322,666672040,0616670,0123330,111000 cumene98-82-825006150006150000218312423001242360033,3819081900 styrene100-42-5839,266725200010380301836,033201000016944000000 2-ethylhexyl acrylate103-11-7701,1998381701371033,3331060051780 1,4- dichlorobenzene106-46-75,94255645450423450255,333378250072582000,05 buta-1,3-diene106-99-0476,266712024010744903750,667143530012496400 Measured and estimated releases for three selected training chemicals, ECB reports. Surface water, sea/estuaries and landfills are omitted for clarity reasons.

7. 1 st Open NoMiracle workshop, June 2006, Ispra Patrik Fauser Estimating and mapping emissions of industrial chemicals at the European Scale ChemicalCAS no.vp (kPa) logKowwatsol (mg/l) chloro alkanes, c10-1385535-84-82,13E-0560,47 benzene, c10-13 alkyl derivs67774-74-70,00138,310,041 4,4'-methylenedianiline101-77-92,87E-091,591,25 2-(2-butoxyethoxy)ethanol112-34-50,00270,561000000 edetic acid (EDTA)60-00-4-5,01400 aniline62-53-30,040,935000 benzene71-43-29,972,131800 acetonitrile75-05-89,864-0,34139000 trichloroethylene79-01-68,62,291100 acrylamide79-06-10,00092155 acrylic acid79-10-70,380,461000000 methyl acetate79-20-921,70,18272000 naphthalene91-20-30,00723,5530 methacrylic acid79-41-40,090,9389000 3,4-dichloroaniline95-76-10,0001842,7580 cumene98-82-80,4963,5550 styrene100-42-50,6673,02300 2-ethylhexyl acrylate103-11-70,01553,899,6 1,4-dichlorobenzene106-46-71603,3865 buta-1,3-diene106-99-02401,99735 Physico/chemical parameters, ECB reports (IUCLID).

8. 1 st Open NoMiracle workshop, June 2006, Ispra Patrik Fauser Estimating and mapping emissions of industrial chemicals at the European Scale Analysing data with decision trees Example: Predicting local emissions to wastewater treatment plants (R localwwtpnondisp ) with RAR data

9. 1 st Open NoMiracle workshop, June 2006, Ispra Patrik Fauser Estimating and mapping emissions of industrial chemicals at the European Scale Predicting emissions of not tested chemicals Define chemicals of interest Compile phys/chemical, production and use parameters for selected chemicals Run regression analysis for training set for a selected target parameter. Identify predictor parameters Use predictor parameters for chemicals of interest to identify target parameter value Important to note that the predicted values are based on best available existing information. The method will suggest candidates for more in-depth emission inventories

10. 1 st Open NoMiracle workshop, June 2006, Ispra Patrik Fauser Estimating and mapping emissions of industrial chemicals at the European Scale Required data: - Use amount = produced + imported – exported (information on national basis as well as on EU scale from EUROSTAT) - Use patterns of chemical and/or products (information from Nordic Products Database, SPIN) - Physico/chemical properties (information from e.g. IUCLID)

11. 1 st Open NoMiracle workshop, June 2006, Ispra Patrik Fauser Estimating and mapping emissions of industrial chemicals at the European Scale Used amounts, use in industry and consumer products for formaldehyde (EUROSTAT and SPIN). Units are in tonnes per year A Chemical B CAS no. D Total annual use E Use in closed industrial processes Non- dispersive use F Use as intermediat e Use in closed systems, or inclusion into onto matrix G solvent (househ., professional trade etc.) H solid products (fixed or dissolved in matrix) I detergents (househ., professional trade etc.) J clothing, textiles,leat her K cosmetics L other M formed by natural/ industrial processes N Wide dispersive use (sum column G to M) O fuel (traffic) formaldehyde50-00-04118000140012018122539059602718213 Calculated mean releases formaldehyde (decision tree analysis). Surface water, sea/estuaries and landfills are not included Chemical CAS no.wastewaterairsoil local non- disp release (kg/d) local wide- disp release (kg/d) regional (kg/y) EU (kg/y) local non- disp release (kg/d) local wide- disp release (kg/d) regional (kg/y) EU (kg/y) local non- disp release (kg/d) local wide- disp release (kg/d) regional (kg/y) EU (kg/y) formaldehyde50-00-0250032,72840222574994414214887783282158113,58918483103 blank spaces: missin training set values Physico/chemical parameters (IUCLID) 6CAS no.vp (kPa) logKowwatsol (mg/l) formaldehy de 50-00-00,75-0,78550000 Example Formaldehyde

12. 1 st Open NoMiracle workshop, June 2006, Ispra Patrik Fauser Estimating and mapping emissions of industrial chemicals at the European Scale Spatial patterns of emission Real location of industrial emissions are not given in RARs due to confidentiality Emissions from industrial emissions are assigned to randomly selected Basic Organic Chemicals locations stated in European Pollution Emission Register (EPER)

13. 1 st Open NoMiracle workshop, June 2006, Ispra Patrik Fauser Estimating and mapping emissions of industrial chemicals at the European Scale Local non-dispersive releaseLocal wide-dispersive releaseRegional release 1) Chemical industries EPER Basic organic chemicals Population density or CORINE land cover (urban categories) Other industrial activities EPER site or CORINE land cover (industrial/commercial land uses) included in regional release Population density or CORINE land cover (industrial/commercial land uses) Householdsincluded in regional releasePopulation density Urban areas and professional workers included in regional release CORINE land cover (urban categories) Transportationincluded in regional releaseTraffic density Assignment of emissions Example of mapping emission to wastewater ChemicalCAS no.Local non-dispersive release to wastewater (kg/d) Local wide-dispersive release to wastewater (kg/d) Regional release to wastewater (kg/y) benzene, c10-13 alkyl derivates 67774- 74-7 108040 population density styrene100-42-5 839 random EPER Basic organic chemicals 252000 equal distribution between population density and industrial areas

14. 1 st Open NoMiracle workshop, June 2006, Ispra Patrik Fauser Estimating and mapping emissions of industrial chemicals at the European Scale Examples of mapping emissions to wastewater Styrene is exclusively used as a monomer in the production of various polymer products, such as polystyrene. Contrary to the other two chemicals styrene is incorporated in a solid matrix in products used for packaging, building, transport and even clothing. The content of styrene residuals in polymers and copolymers is approximately 0,04% of the used monomer amount. Releases are predominantly associated with the local scale in the vicinity of the processing industries, where high releases to air and wastewater can be found. C10-13 alkyl derivatives of benzene, are only used as intermediates in the production of linear alkylbenzene sulphonate (LAS), that is used as a household detergent, and is released to wastewater. The use is wide-dispersive.