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Dimethyl 3-cyclopentene-1,1-dicarboxylate
COC(=O)C1(CC=CC1)C(=O)OC
InChI=1S/C9H12O4/c1-12-7(10)9(8(11)13-2)5-3-4-6-9/h3-4H,5-6H2,1-2H3
PQMIUYZOJQILOZ-UHFFFAOYSA-N
CSID:609325, http://www.chemspider.com/Chemical-Structure.609325.html (accessed 13:00, Apr 25, 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) = 1.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 206.16 (Adapted Stein & Brown method) Melting Pt (deg C): -42.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.265 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3097 log Kow used: 1.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11356 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.03E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.074E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.44 (KowWin est) Log Kaw used: -4.687 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.127 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8243 Biowin2 (Non-Linear Model) : 0.9989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8604 (weeks ) Biowin4 (Primary Survey Model) : 3.8865 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9719 Biowin6 (MITI Non-Linear Model): 0.9556 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2993 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): 32.4 Pa (0.243 mm Hg) Log Koa (Koawin est ): 6.127 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.26E-008 Octanol/air (Koa) model: 3.29E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.34E-006 Mackay model : 7.41E-006 Octanol/air (Koa) model: 2.63E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.3057 E-12 cm3/molecule-sec Half-Life = 0.183 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.201 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 5.38E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 19.33 Log Koc: 1.286 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.237E-002 L/mol-sec Kb Half-Life at pH 8: 1.775 years Kb Half-Life at pH 7: 17.753 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.408 (BCF = 2.561) log Kow used: 1.44 (estimated) Volatilization from Water: Henry LC: 5.03E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1581 hours (65.88 days) Half-Life from Model Lake : 1.736E+004 hours (723.4 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.139 1.05 1000 Water 39.4 360 1000 Soil 60.4 720 1000 Sediment 0.0908 3.24e+003 0 Persistence Time: 375 hr
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