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2,2-Dimethyl-3,4-dihydro-2H,5H-spiro[benzo[g]chromene-10,2'-oxiran]-5-one
CC1(CCC2=C(O1)C3(CO3)c4ccccc4C2=O)C
InChI=1S/C16H16O3/c1-15(2)8-7-11-13(17)10-5-3-4-6-12(10)16(9-18-16)14(11)19-15/h3-6H,7-9H2,1-2H3
XGFZRMCJSKBFKE-UHFFFAOYSA-N
CSID:10172747, http://www.chemspider.com/Chemical-Structure.10172747.html (accessed 08:16, Jul 6, 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) = 2.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 362.37 (Adapted Stein & Brown method) Melting Pt (deg C): 135.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.2E-006 (Modified Grain method) Subcooled liquid VP: 6.7E-005 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): 173.6 log Kow used: 2.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 229.73 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.28E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.010E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.46 (KowWin est) Log Kaw used: -7.526 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.986 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4302 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1687 (months ) Biowin4 (Primary Survey Model) : 3.1294 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2984 Biowin6 (MITI Non-Linear Model): 0.0973 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6397 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): 0.00893 Pa (6.7E-005 mm Hg) Log Koa (Koawin est ): 9.986 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000336 Octanol/air (Koa) model: 0.00238 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.012 Mackay model : 0.0262 Octanol/air (Koa) model: 0.16 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 153.4365 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.837 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 68.250000 E-17 cm3/molecule-sec Half-Life = 0.017 Days (at 7E11 mol/cm3) Half-Life = 24.179 Min Fraction sorbed to airborne particulates (phi): 0.0191 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 29.79 Log Koc: 1.474 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 5.869E+004 L/mol-sec Ka Half-Life at pH 7: 1.968 minutes Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.353 (BCF = 2.254) log Kow used: 2.46 (estimated) Volatilization from Water: Henry LC: 7.28E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.288E+006 hours (5.365E+004 days) Half-Life from Model Lake : 1.405E+007 hours (5.852E+005 days) Removal In Wastewater Treatment: Total removal: 2.99 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.89 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 0.00316 0.325 1000 Water 16.8 1.44e+003 1000 Soil 83.1 2.88e+003 1000 Sediment 0.134 1.3e+004 0 Persistence Time: 1.94e+003 hr
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