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Diethyl 2-(4-bromophenyl)-1,1-cyclobutanedicarboxylate
Brc1ccc(cc1)C2C(C(=O)OCC)(C(=O)OCC)CC2
InChI=1S/C16H19BrO4/c1-3-20-14(18)16(15(19)21-4-2)10-9-13(16)11-5-7-12(17)8-6-11/h5-8,13H,3-4,9-10H2,1-2H3
BOFQTHYAUIWXLL-UHFFFAOYSA-N
CSID:8793516, http://www.chemspider.com/Chemical-Structure.8793516.html (accessed 05:46, Jul 6, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 362.36 (Adapted Stein & Brown method) Melting Pt (deg C): 91.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54E-005 (Modified Grain method) Subcooled liquid VP: 6.7E-005 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.5919 log Kow used: 4.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0033 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.44E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.216E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.67 (KowWin est) Log Kaw used: -6.001 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.671 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6872 Biowin2 (Non-Linear Model) : 0.9644 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2716 (weeks-months) Biowin4 (Primary Survey Model) : 3.4177 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7394 Biowin6 (MITI Non-Linear Model): 0.7646 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0353 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00893 Pa (6.7E-005 mm Hg) Log Koa (Koawin est ): 10.671 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000336 Octanol/air (Koa) model: 0.0115 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.012 Mackay model : 0.0262 Octanol/air (Koa) model: 0.479 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.4135 E-12 cm3/molecule-sec Half-Life = 1.668 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.013 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0191 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2255 Log Koc: 3.353 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.268E-001 L/mol-sec Kb Half-Life at pH 8: 35.371 days Kb Half-Life at pH 7: 353.714 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.896 (BCF = 786.9) log Kow used: 4.67 (estimated) Volatilization from Water: Henry LC: 2.44E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.523E+004 hours (1884 days) Half-Life from Model Lake : 4.935E+005 hours (2.056E+004 days) Removal In Wastewater Treatment: Total removal: 64.58 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.99 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.136 40 1000 Water 10.2 900 1000 Soil 78.5 1.8e+003 1000 Sediment 11.2 8.1e+003 0 Persistence Time: 1.88e+003 hr
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