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1-(3-Acetoxypropyl)-4-methoxy-2,4-cyclohexadienylium
CC(=O)OCCC[C+]1CC=C(C=C1)OC
InChI=1S/C12H17O3/c1-10(13)15-9-3-4-11-5-7-12(14-2)8-6-11/h5,7-8H,3-4,6,9H2,1-2H3/q+1
QFHGNAQPCDDPRF-UHFFFAOYSA-N
CSID:13167163, http://www.chemspider.com/Chemical-Structure.13167163.html (accessed 11:50, 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) = 2.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 275.73 (Adapted Stein & Brown method) Melting Pt (deg C): 42.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00485 (Modified Grain method) Subcooled liquid VP: 0.00701 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): 111.1 log Kow used: 2.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 709.56 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.37E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.208E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.98 (KowWin est) Log Kaw used: -2.748 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.728 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4743 Biowin2 (Non-Linear Model) : 0.6621 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8660 (weeks ) Biowin4 (Primary Survey Model) : 3.7636 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6316 Biowin6 (MITI Non-Linear Model): 0.5779 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3684 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): 0.935 Pa (0.00701 mm Hg) Log Koa (Koawin est ): 5.728 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.21E-006 Octanol/air (Koa) model: 1.31E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000116 Mackay model : 0.000257 Octanol/air (Koa) model: 1.05E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 256.6198 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 30.010 Min Ozone Reaction: OVERALL Ozone Rate Constant = 171.112488 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 9.644 Min Fraction sorbed to airborne particulates (phi): 0.000186 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 77.45 Log Koc: 1.889 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.568E-002 L/mol-sec Kb Half-Life at pH 8: 175.623 days Kb Half-Life at pH 7: 4.808 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.592 (BCF = 39.09) log Kow used: 2.98 (estimated) Volatilization from Water: Henry LC: 4.37E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 20.91 hours Half-Life from Model Lake : 349.7 hours (14.57 days) Removal In Wastewater Treatment: Total removal: 7.66 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.33 percent Total to Air: 2.21 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0174 0.138 1000 Water 23.8 360 1000 Soil 75.8 720 1000 Sediment 0.383 3.24e+003 0 Persistence Time: 435 hr
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