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3-(3-Ethoxy-4-methoxybenzylidene)-1,5-dioxaspiro[5.5]undecane-2,4-dione
CCOc1cc(ccc1OC)C=C2C(=O)OC3(CCCCC3)OC2=O
InChI=1S/C19H22O6/c1-3-23-16-12-13(7-8-15(16)22-2)11-14-17(20)24-19(25-18(14)21)9-5-4-6-10-19/h7-8,11-12H,3-6,9-10H2,1-2H3
CPEHUAMQTJTOBM-UHFFFAOYSA-N
CSID:620860, http://www.chemspider.com/Chemical-Structure.620860.html (accessed 01:46, 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) = 8.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.32 (Adapted Stein & Brown method) Melting Pt (deg C): 202.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.39E-010 (Modified Grain method) Subcooled liquid VP: 1.79E-008 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): 0.0005081 log Kow used: 8.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2422 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.74E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.144E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.32 (KowWin est) Log Kaw used: -9.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.468 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0109 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3858 (weeks-months) Biowin4 (Primary Survey Model) : 3.8067 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0069 Biowin6 (MITI Non-Linear Model): 0.9243 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1086 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): 2.39E-006 Pa (1.79E-008 mm Hg) Log Koa (Koawin est ): 17.468 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.26 Octanol/air (Koa) model: 7.21E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.978 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.2015 E-12 cm3/molecule-sec Half-Life = 0.253 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.041 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1364 Log Koc: 3.135 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.997 (BCF = 993.9) log Kow used: 8.32 (estimated) Volatilization from Water: Henry LC: 1.74E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.262E+007 hours (2.609E+006 days) Half-Life from Model Lake : 6.832E+008 hours (2.847E+007 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00361 4.15 1000 Water 1.61 900 1000 Soil 39.5 1.8e+003 1000 Sediment 58.9 8.1e+003 0 Persistence Time: 4.02e+003 hr
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