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6-Methyl-7-[(1-oxo-1-phenyl-2-propanyl)oxy]-2,3-dihydrocyclopenta[c]chromen-4(1H)-one
Cc1c(ccc2c1oc(=O)c3c2CCC3)OC(C)C(=O)c4ccccc4
InChI=1S/C22H20O4/c1-13-19(25-14(2)20(23)15-7-4-3-5-8-15)12-11-17-16-9-6-10-18(16)22(24)26-21(13)17/h3-5,7-8,11-12,14H,6,9-10H2,1-2H3
GSEOBYJTSSFFMK-UHFFFAOYSA-N
CSID:2068905, http://www.chemspider.com/Chemical-Structure.2068905.html (accessed 06:12, Apr 24, 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) = 4.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.58 (Adapted Stein & Brown method) Melting Pt (deg C): 205.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.59E-010 (Modified Grain method) Subcooled liquid VP: 3.76E-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): 0.8557 log Kow used: 4.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.4186 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.16E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.459E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.53 (KowWin est) Log Kaw used: -7.477 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.007 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0774 Biowin2 (Non-Linear Model) : 0.9982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4360 (weeks-months) Biowin4 (Primary Survey Model) : 3.5653 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4403 Biowin6 (MITI Non-Linear Model): 0.2400 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6330 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): 5.01E-006 Pa (3.76E-008 mm Hg) Log Koa (Koawin est ): 12.007 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.598 Octanol/air (Koa) model: 0.249 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.956 Mackay model : 0.98 Octanol/air (Koa) model: 0.952 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 149.2542 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.860 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): 0.968 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8396 Log Koc: 3.924 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 = 1.949 (BCF = 88.88) log Kow used: 4.53 (estimated) Volatilization from Water: Henry LC: 8.16E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.339E+006 hours (5.58E+004 days) Half-Life from Model Lake : 1.461E+007 hours (6.088E+005 days) Removal In Wastewater Treatment: Total removal: 57.60 percent Total biodegradation: 0.53 percent Total sludge adsorption: 57.07 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 0.00102 0.0254 1000 Water 15.1 900 1000 Soil 72.7 1.8e+003 1000 Sediment 12.1 8.1e+003 0 Persistence Time: 1.19e+003 hr
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