Try beta.chemspider
(3,3'-Dimethyl-2,2'-bioxirane-3,3'-diyl)di-4,1-phenylene diacetate
CC(=O)Oc1ccc(cc1)C2(C(O2)C3C(O3)(C)c4ccc(cc4)OC(=O)C)C
InChI=1S/C22H22O6/c1-13(23)25-17-9-5-15(6-10-17)21(3)19(27-21)20-22(4,28-20)16-7-11-18(12-8-16)26-14(2)24/h5-12,19-20H,1-4H3
HXSQEOUGTWYIRU-UHFFFAOYSA-N
CSID:118221, http://www.chemspider.com/Chemical-Structure.118221.html (accessed 07:14, Apr 26, 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) = 2.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.71 (Adapted Stein & Brown method) Melting Pt (deg C): 162.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.07E-008 (Modified Grain method) Subcooled liquid VP: 1.05E-006 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): 16.29 log Kow used: 2.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.449 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diepoxides Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.257E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.79 (KowWin est) Log Kaw used: -10.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.042 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1487 Biowin2 (Non-Linear Model) : 0.0103 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1929 (months ) Biowin4 (Primary Survey Model) : 3.4276 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4924 Biowin6 (MITI Non-Linear Model): 0.0946 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0060 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): 0.00014 Pa (1.05E-006 mm Hg) Log Koa (Koawin est ): 13.042 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0214 Octanol/air (Koa) model: 2.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.436 Mackay model : 0.632 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.3847 E-12 cm3/molecule-sec Half-Life = 1.140 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.677 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.534 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 320.8 Log Koc: 2.506 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.696E+000 L/mol-sec Kb Half-Life at pH 8: 4.730 days Kb Half-Life at pH 7: 47.299 days Total Ka (acid-catalyzed) at 25 deg C : 2.231E+011 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 5.229E+010 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 0.000 seconds [cis-isomer] Ka Half-Life at pH 7: 0.000 seconds [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.448 (BCF = 28.07) log Kow used: 2.79 (estimated) Volatilization from Water: Henry LC: 1.37E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.357E+008 hours (3.482E+007 days) Half-Life from Model Lake : 9.117E+009 hours (3.799E+008 days) Removal In Wastewater Treatment: Total removal: 4.25 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.14 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 1.43e-005 27.4 1000 Water 11.9 1.44e+003 1000 Soil 87.9 2.88e+003 1000 Sediment 0.185 1.3e+004 0 Persistence Time: 2.57e+003 hr
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