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{2-[(2,4-Cyclopentadien-1-ylcarbonyl)oxy]ethoxy}(2,4-cyclopentadien-1-ylidene)methanolate
C1=CC(C=C1)C(=O)OCCOC(=C2C=CC=C2)[O-]
InChI=1S/C14H14O4/c15-13(11-5-1-2-6-11)17-9-10-18-14(16)12-7-3-4-8-12/h1-8,11,16H,9-10H2/p-1
UZNAGQSQDXIQLV-UHFFFAOYSA-M
CSID:10157609, http://www.chemspider.com/Chemical-Structure.10157609.html (accessed 23:48, Apr 27, 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) = 2.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 371.05 (Adapted Stein & Brown method) Melting Pt (deg C): 114.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.71E-007 (Modified Grain method) Subcooled liquid VP: 1.29E-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): 261.1 log Kow used: 2.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 174.74 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.62E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.122E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.32 (KowWin est) Log Kaw used: -6.830 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.150 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6159 Biowin2 (Non-Linear Model) : 0.7824 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9465 (weeks ) Biowin4 (Primary Survey Model) : 3.8411 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6466 Biowin6 (MITI Non-Linear Model): 0.4297 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3867 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): 0.000172 Pa (1.29E-006 mm Hg) Log Koa (Koawin est ): 9.150 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0174 Octanol/air (Koa) model: 0.000347 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.387 Mackay model : 0.583 Octanol/air (Koa) model: 0.027 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 399.6941 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.268 Min Ozone Reaction: OVERALL Ozone Rate Constant = 36.224998 E-17 cm3/molecule-sec Half-Life = 0.032 Days (at 7E11 mol/cm3) Half-Life = 45.555 Min Fraction sorbed to airborne particulates (phi): 0.485 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 15.65 Log Koc: 1.195 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.521E-002 L/mol-sec Kb Half-Life at pH 8: 84.252 days Kb Half-Life at pH 7: 2.307 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.083 (BCF = 12.11) log Kow used: 2.32 (estimated) Volatilization from Water: Henry LC: 3.62E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.538E+005 hours (1.058E+004 days) Half-Life from Model Lake : 2.769E+006 hours (1.154E+005 days) Removal In Wastewater Treatment: Total removal: 2.68 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.58 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 0.0282 0.348 1000 Water 26.3 360 1000 Soil 73.5 720 1000 Sediment 0.14 3.24e+003 0 Persistence Time: 489 hr
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