Try beta.chemspider
1,2-Phenylene bis(4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate)
CC1(C2(CCC1(C(=O)C2=O)C(=O)Oc3ccccc3OC(=O)C45CCC(C4(C)C)(C(=O)C5=O)C)C)C
InChI=1S/C28H30O8/c1-23(2)25(5)11-13-27(23,19(31)17(25)29)21(33)35-15-9-7-8-10-16(15)36-22(34)28-14-12-26(6,24(28,3)4)18(30)20(28)32/h7-10H,11-14H2,1-6H3
RWZCRFMAECEMCU-UHFFFAOYSA-N
CSID:4046595, http://www.chemspider.com/Chemical-Structure.4046595.html (accessed 15:05, 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) = 1.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 574.84 (Adapted Stein & Brown method) Melting Pt (deg C): 247.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-012 (Modified Grain method) Subcooled liquid VP: 3.33E-010 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): 31.99 log Kow used: 1.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.06833 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.33E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.583E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.62 (KowWin est) Log Kaw used: -15.587 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.207 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2431 Biowin2 (Non-Linear Model) : 0.0020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1140 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6715 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4483 Biowin6 (MITI Non-Linear Model): 0.0511 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1648 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): 4.44E-008 Pa (3.33E-010 mm Hg) Log Koa (Koawin est ): 17.207 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 67.6 Octanol/air (Koa) model: 3.95E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.6768 E-12 cm3/molecule-sec Half-Life = 0.729 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.745 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.574E+004 Log Koc: 4.411 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.479E-001 L/mol-sec Kb Half-Life at pH 8: 14.641 days Kb Half-Life at pH 7: 146.410 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.549 (BCF = 3.537) log Kow used: 1.62 (estimated) Volatilization from Water: Henry LC: 6.33E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.057E+014 hours (8.57E+012 days) Half-Life from Model Lake : 2.244E+015 hours (9.35E+013 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 1.73e-007 17.5 1000 Water 34.1 4.32e+003 1000 Soil 65.8 8.64e+003 1000 Sediment 0.0964 3.89e+004 0 Persistence Time: 2.23e+003 hr
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