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7-[2-(3-Methoxyphenyl)-2-oxoethoxy]-6-methyl-2,3-dihydrocyclopenta[c]chromen-4(1H)-one
Cc1c(ccc2c1oc(=O)c3c2CCC3)OCC(=O)c4cccc(c4)OC
InChI=1S/C22H20O5/c1-13-20(26-12-19(23)14-5-3-6-15(11-14)25-2)10-9-17-16-7-4-8-18(16)22(24)27-21(13)17/h3,5-6,9-11H,4,7-8,12H2,1-2H3
ULHYSKLWEGIAPE-UHFFFAOYSA-N
CSID:1108490, http://www.chemspider.com/Chemical-Structure.1108490.html (accessed 20:26, May 15, 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) = 4.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.62 (Adapted Stein & Brown method) Melting Pt (deg C): 218.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-010 (Modified Grain method) Subcooled liquid VP: 1.24E-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): 1.327 log Kow used: 4.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.42334 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.64E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.794E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.19 (KowWin est) Log Kaw used: -8.827 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.017 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0736 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3205 (weeks-months) Biowin4 (Primary Survey Model) : 3.6144 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6798 Biowin6 (MITI Non-Linear Model): 0.5293 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3859 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): 1.65E-006 Pa (1.24E-008 mm Hg) Log Koa (Koawin est ): 13.017 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.81 Octanol/air (Koa) model: 2.55 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 152.2374 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.843 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1064.699951 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.550 Min Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3615 Log Koc: 3.558 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 = 1.690 (BCF = 48.93) log Kow used: 4.19 (estimated) Volatilization from Water: Henry LC: 3.64E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.07E+007 hours (1.279E+006 days) Half-Life from Model Lake : 3.35E+008 hours (1.396E+007 days) Removal In Wastewater Treatment: Total removal: 39.41 percent Total biodegradation: 0.39 percent Total sludge adsorption: 39.02 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 0.00105 0.0254 1000 Water 16.4 900 1000 Soil 77.6 1.8e+003 1000 Sediment 6.01 8.1e+003 0 Persistence Time: 1.13e+003 hr
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