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Bis(2-bromoethyl) 2-butenedioate
C(CBr)OC(=O)C=CC(=O)OCCBr
InChI=1S/C8H10Br2O4/c9-3-5-13-7(11)1-2-8(12)14-6-4-10/h1-2H,3-6H2
RHVDRKUDYLMOFM-UHFFFAOYSA-N
CSID:215299, http://www.chemspider.com/Chemical-Structure.215299.html (accessed 15:19, May 21, 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) = 2.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 305.31 (Adapted Stein & Brown method) Melting Pt (deg C): 20.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00147 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 28.22 log Kow used: 2.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 802.16 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.24E-009 atm-m3/mole Group Method: 8.88E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.262E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.88 (KowWin est) Log Kaw used: -6.878 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.758 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8465 Biowin2 (Non-Linear Model) : 0.0828 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8083 (weeks ) Biowin4 (Primary Survey Model) : 3.9003 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8215 Biowin6 (MITI Non-Linear Model): 0.1907 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.8549 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.196 Pa (0.00147 mm Hg) Log Koa (Koawin est ): 9.758 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.53E-005 Octanol/air (Koa) model: 0.00141 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000553 Mackay model : 0.00122 Octanol/air (Koa) model: 0.101 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.9272 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 9.8582 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.198 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.085 Days (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.000888 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 37.09 Log Koc: 1.569 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.378E+000 L/mol-sec Kb Half-Life at pH 8: 1.492 days Kb Half-Life at pH 7: 14.916 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.520 (BCF = 33.08) log Kow used: 2.88 (estimated) Volatilization from Water: Henry LC: 8.88E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.198E+008 hours (4.99E+006 days) Half-Life from Model Lake : 1.307E+009 hours (5.444E+007 days) Removal In Wastewater Treatment: Total removal: 4.79 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.67 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 0.000157 26.3 1000 Water 17.2 360 1000 Soil 82.6 720 1000 Sediment 0.23 3.24e+003 0 Persistence Time: 771 hr
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