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1a,7b-Dihydro-2H-oxireno[c]chromen-2-one
c1ccc2c(c1)C3C(O3)C(=O)O2
InChI=1S/C9H6O3/c10-9-8-7(12-8)5-3-1-2-4-6(5)11-9/h1-4,7-8H
YGDJSRSAEUNWRE-UHFFFAOYSA-N
CSID:112594, http://www.chemspider.com/Chemical-Structure.112594.html (accessed 01:57, 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) = 0.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 303.16 (Adapted Stein & Brown method) Melting Pt (deg C): 67.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000653 (Modified Grain method) Subcooled liquid VP: 0.00165 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): 2.756e+004 log Kow used: 0.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6746.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.74E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.055E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.45 (KowWin est) Log Kaw used: -4.951 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.401 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4972 Biowin2 (Non-Linear Model) : 0.7952 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9724 (weeks ) Biowin4 (Primary Survey Model) : 3.8330 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6105 Biowin6 (MITI Non-Linear Model): 0.6894 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4415 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): 0.22 Pa (0.00165 mm Hg) Log Koa (Koawin est ): 5.401 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36E-005 Octanol/air (Koa) model: 6.18E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000492 Mackay model : 0.00109 Octanol/air (Koa) model: 4.94E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.7792 E-12 cm3/molecule-sec Half-Life = 2.830 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 33.963 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000791 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 14.66 Log Koc: 1.166 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 = 0.500 (BCF = 3.162) log Kow used: 0.45 (estimated) Volatilization from Water: Henry LC: 2.74E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2722 hours (113.4 days) Half-Life from Model Lake : 2.98E+004 hours (1242 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.8 67.9 1000 Water 42.2 360 1000 Soil 55 720 1000 Sediment 0.0792 3.24e+003 0 Persistence Time: 429 hr
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