Soil Generic Assessment Criteria for Human Health Risk ... - ESdat

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www.esdat.net Esdat Environmental Database Management Software +61 2 8875 7948 Di n butyl phthalate CAS 84-74-2 Assessor A: Barry Mitcheson, Enviros Assessor B: Alison Pugh, Hyder Final review: Panel/SF Date 05/05/2009 Date 05/05/2009 Date 26/08/2009 Toxicological Data Network (TOXNET) 12/04/2009 Air Different value using 20m3 per day gives 0-0.12ug/day ug day-1 HSDB database AIR INTAKE: (assume 0-6 ng/cu m) 0-400 ng(1); WATER INTAKE: (assume 0-2.5 ug/L(2)) 20 ng-10,000 ng; FOOD INTAKE: insufficient data(SRC). [(1) Kelly TJ et al; Environ Sci Technol 28: 378-87 (1994) (2) Davies K; Adv Environ Sci Technol 23: 525-40 (1990) ]**PEER REVIEWED** http://toxnet.nlm.nih.gov/ Page 3 of 3 EIC proforma Di n butyl phthalate.xls26/08/2009
www.esdat.net Esdat Environmental Database Management Software +61 2 8875 7948 Substance: Di-n-butyl phthalate CAS Number: 84-74-2 Assessor A: Alison Pugh, Hyder Assessor B: Tim Rolfe, Enviros Final Review: Panel/SF Chemical Formula: C16H22O4 Phase at Ambient Liquid Tempertaure Date: 02-Apr-09 Date: 30/04/2009 Date: 26/08/2009 http://srdata.nist.gov/solubility/ http://webbook.nist.gov/chemistry/ http://cs3-hq.oecd.org/scripts/hpv/ A B C D E F G H Property Units Calculated Value Adopted Value Ref. Temp (C) Rationale References HOWARD, 1990 LIDE, 2008 MACKAY et al, 2006 MERCK, 2006 MONTGOMERY, 2007 MONTGOMERY, 1997 NIST, 2005 OECD, 2000 Source Units SR7 Units Ref. Temp (C) Source Units SR7 Units Ref. Temp (C) Source Units SR7 Units Ref. Temp (C) Source Units SR7 Units Ref. Temp (C) Source Units SR7 Units Ref. Temp (C) Source Units SR7 Units Ref. Temp (C) Source Units SR7 Units Ref. Temp (C) Source Units SR7 Units Ref. Temp (C) Required Parameters Relative Molecular Mass g mol -1 n/a 278.34 n/a All references g mol -1 g mol -1 Ref. Temp (C) g mol -1 g mol -1 Ref. Temp (C) g mol -1 g mol -1 Ref. Temp (C) g mol -1 g mol -1 Ref. Temp (C) g mol -1 g mol -1 Ref. Temp (C) g mol -1 g mol -1 Ref. Temp (C) g mol -1 g mol -1 Ref. Temp (C) g mol -1 g mol -1 Ref. Temp (C) Average 278.34 n/a 278.344 n/a 278.344 n/a 278.34 n/a 278.35 n/a 278.35 n/a 278.3435 n/a 278.4 n/a 278.34 278.34 n/a 278.344 278.344 n/a 278.344 278.344 n/a 278.34 278.34 n/a 278.35 278.35 n/a 278.35 278.35 n/a 278.3435 278.3435 n/a 278.4 278.4 n/a Henry's Law Constant (HLC) Pa m3 mol-1 n/a 6.38E+00 25 No consistent range. Montgomery and OECD (Canadian Guidance) data used. Note: value is relatively high compared with other phthalates assessed atm m3 mol-1 Pa m3 mol-1 Ref. Temp (C) KPa m3 mol-1 Pa m3 mol-1 Ref. Temp (C) Pa m3 mol-1 Pa m3 mol-1 Ref. Temp (C) n/a n/a n/a atm m3 mol-1 Pa m3 mol-1 Ref. Temp (C) atm m3 mol-1 Pa m3 mol-1 Ref. Temp (C) mol kg-1 bar-1 Pa m3 mol-1 Ref. Temp (C) atm m3 mol-1 Pa m3 mol-1 Ref. Temp (C) Geomean 4.66E-02 25 Insert Values 25 1.10E-01 25 6.38E+00 25 6.38E+00 25 Insert Values 25 4.32E-01 25 4.60E-07 4.66E-02 1.32E-01 0.132 6.30E-05 6.383475 6.30E-05 6.383475 6.32E-05 6.4 0.0466 0.0466 4.60E-07 0.0466095 0.0284 0.0284 2.66469E-06 0.27 0.1835 0.1835 25 25 0.456 0.456 n/a n/a n/a 25 0.446 0.446 25 25 25 25 0.0297 0.0297 0.0895 0.0895 0.133 0.133 Solubility (S) 10 oC where possible. (Use unit converter if source provides different units) mg/L n/a 1.33E+01 10 Similar values across references. Measured value at 10C used. Mackay, Lide, Montgomery mg/L mg/L Ref. Temp (C) g/L mg/L Ref. Temp (C) mg/L mg/L Ref. Temp (C) mg/L mg/L Ref. Temp (C) mg/L mg/L Ref. Temp (C) mg/L mg/L Ref. Temp (C) mg/L mg/L Ref. Temp (C) mg/L mg/L Ref. Temp (C) Geomean 1.12E+01 25 1.12E+01 1.33E+01 10 4.00E+01 1.39E+01 25 1.01E+00 20 Insert Values 1.00E+01 20 1.12E+01 1.12E+01 1.12E-02 11.2 1.33E+01 1.33E+01 4.00E+01 4.00E+01 9.40E+00 9.40E+00 1.01E+00 1.01E+00 1.00E+01 1.00E+01 13 1.30E+01 10 1.00E+01 10.1 1.01E+01 10 1.00E+01 11.2 1.12E+01 10 1.00E+01 100 1.00E+02 25 1.3 1.30E+00 25 13.2 1.32E+01 11.1 1.11E+01 11.5 1.15E+01 9.2 9.20E+00 130 1.30E+02 Chemical Boiling Point (ambient pressure) K n/a 6.13E+02 n/a Howard, Lide, Montgomery, NIST and OECD o C o K Ref. Temp (C) o C o K Ref. Temp (C) o C o K Ref. Temp (C) o C o K Ref. Temp (C) o C o K Ref. Temp (C) o C o K Ref. Temp (C) o K o K Ref. Temp (C) o C Average 6.13E+02 n/a 6.13E+02 n/a 6.13E+02 n/a 6.13E+02 n/a 6.11E+02 n/a 6.13E+02 n/a 6.13E+02 n/a 6.13E+02 n/a 340 613.15 n/a 340 613.15 n/a 340 613.15 n/a 340 613.15 n/a 340 613.15 n/a 340 613.15 n/a 613.2 613.20 n/a 340 613.15 n/a n/a n/a n/a n/a 335 608.15 n/a n/a 613 613.00 n/a 340 613.15 n/a n/a n/a n/a n/a n/a n/a n/a 340 613.15 n/a o K Ref. Temp (C) o C o K Ref. Temp (C) o C o K Ref. Temp (C) o C o K Ref. Temp (C) o C o K Ref. Temp (C) o C o K Ref. Temp (C) o C o K Ref. Temp (C) o K o K Ref. Temp (C) o C o K Ref. Temp (C) Chemical Melting Point (ambient pressure) K n/a 2.38E+02 n/a All references Average 2.38E+02 n/a 2.38E+02 n/a 2.38E+02 n/a Insert Values n/a 2.39E+02 n/a 2.38E+02 n/a Insert Values n/a 2.27E+02 n/a -35 238.15 n/a -35 238.15 n/a -35 238.15 n/a n/a -34 239.15 n/a -35 238.15 n/a n/a -35 238.15 n/a n/a n/a n/a n/a n/a n/a n/a -35 238.15 n/a n/a n/a n/a n/a n/a n/a n/a -69 204.15 n/a Dimensionless Dimensionless Ref. Temp (C) Dimensionless Dimensionless Ref. Temp (C) Dimensionless Dimensionless Ref. Temp (C) Dimensionless Dimensionless Ref. Temp (C) Dimensionless Dimensionless Ref. Temp (C) Dimensionless Dimensionless Ref. Temp (C) Dimensionless Dimensionless Ref. Temp (C) Dimensionless Dimensionless Ref. Temp (C) Log Octanol - Water Coefficient Dimensionless n/a 4.57E+00 n/a OECD, Montgomery, MacKay Average 4.72E+00 n/a Insert Values n/a 4.48E+00 n/a Insert Values n/a 4.59E+00 n/a 4.55E+00 n/a Insert Values n/a 4.47E+00 n/a 4.72 4.72 n/a n/a 5.2 5.20 n/a n/a 4.31 4.31 n/a 4.55 4.55 n/a n/a 4.31 4.31 n/a n/a n/a 5.15 5.15 n/a n/a 4.5 4.50 n/a n/a n/a 4.79 4.79 n/a n/a n/a 4.13 4.13 n/a n/a 4.57 4.57 n/a n/a n/a 4.31 4.31 n/a n/a n/a 4.11 4.11 n/a n/a 4.79 4.79 n/a n/a n/a 4.79 4.79 n/a n/a n/a 4.08 4.08 n/a n/a 4.72 4.72 n/a n/a n/a 4.72 4.72 n/a n/a n/a 4.39 4.39 n/a n/a 5.2 5.20 n/a n/a n/a 4.57 4.57 n/a n/a n/a 4.56 4.56 n/a n/a 4.01 4.01 n/a n/a n/a 3.7 3.70 n/a n/a n/a 4.57 4.57 n/a n/a n/a n/a n/a 4.45 4.45 n/a n/a n/a 4.79 4.79 n/a n/a n/a n/a n/a 4.57 4.57 n/a n/a n/a 3.74 3.74 n/a n/a n/a n/a n/a n/a n/a n/a 4.11 4.11 n/a n/a n/a n/a n/a n/a n/a n/a 4.72 4.72 n/a n/a n/a n/a n/a n/a n/a n/a 4.57 4.57 n/a n/a n/a n/a n/a n/a n/a n/a 4.3 4.30 n/a n/a n/a n/a n/a n/a n/a n/a 4.72 4.72 n/a n/a n/a n/a n/a n/a n/a n/a 4.72 4.72 n/a n/a n/a n/a n/a n/a n/a n/a 4.72 4.72 n/a n/a n/a n/a n/a n/a n/a n/a 4.01 4.01 n/a n/a n/a n/a n/a n/a Molar Volume (Le Bas method) cm3 mol-1 n/a 3.47E+02 n/a Single reference cm3 mol-1 cm3 mol-1 Ref. Temp (C) n/a n/a n/a n/a n/a n/a n/a n/a n/a n/a n/a n/a n/a n/a n/a n/a n/a n/a n/a Average 3.47E+02 n/a 347.2 347.20 n/a n/a n/a Enthalpy of Vaporisation at normal boiling point (EVNBP) J Mol-1 66029.53869 66030 Normal Chemical Boiling Point Calculated value chosen - this is similar to range of reported values KJ mol-1 J Mol-1 KJ mol-1 J Mol-1 KJ mol-1 J Mol-1 Ref. Temp (C) Average 7.92E+04 9.33E+04 Insert Values n/a n/a n/a 79.2 79200 Normal 93.3 93300 Normal n/a n/a n/a n/a n/a n/a n/a n/a n/a Boiling Boiling Point Point Normal Boiling Point n/a n/a n/a Chemical Critical Point temperature (ambient pressure) Critical Pressure oK 781.4810094 781 atm n/a Calculated value chosen - this is similar to range of reported values o K o K Ref. Temp (C) o C o K Ref. Temp (C) o K o K Ref. Temp (C) o C Average 7.97E+02 n/a Insert Values n/a Insert Values n/a Insert Values n/a n/a n/a n/a n/a n/a n/a n/a n/a n/a n/a n/a n/a 797 797.00 n/a n/a n/a n/a n/a n/a n/a n/a n/a n/a n/a n/a Bar Atmosph Ref. Temp (C) Bar Atmosph Ref. Temp (C) Average 1.64E+01 Insert Values Calculated value chosen - 16.6 16.38292623 17.22358357 17.2 this is similar to range of n/a n/a n/a n/a n/a n/a n/a n/a n/a n/a n/a n/a n/a n/a n/a n/a n/a n/a reported values o K Ref. Temp (C) Calcuated parameters for input to CLEA model (UPDATED FROM THE SPREADSHEET TOOL) Property Units Calculated Value Ref. Temp (C) Rationale Property Units Calculated Value Ref. Temp (C) Rationale Property Units Calculated Value Ref. Temp (C) Rationale Property Units Calculated Value Ref. Temp (C) Rationale Property Units Calculated Value Ref. Temp (C) Rationale Air-water partition coefficient at ambient soil temperature cm 3 .cm -3 2.997E-04 10 Estimated from parameters above using Clapyron relationship or direct calculation Vapour pressure at ambient soil temperature Pa 0.001135111 10 Estimated from parameters above using Grain- Watson method Diffusion coefficient in air m 2 .s -1 4.05E-06 10 Estimated from parameters above using Wilkie-Lee method Diffusion coefficient in water m 2 .s -1 3.12E-10 10 Estimated from parameters above using Hayduk and Laudie method Organic carbon-water partition coefficient Log cm 3 .g -1 3.24 n/a Estimated from parameters above using equation in Table 2.12 of SR7 Page 1 of 1 EIC proforma Di n butyl phthalate.xls26/08/2009
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