3'-(4-Chlorophenyl)-3,4-dihydro-1H-spiro[naphthalene-2,2'-oxiran]-1-one
c1ccc2c(c1)CCC3(C2=O)C(O3)c4ccc(cc4)Cl
InChI=1S/C17H13ClO2/c18-13-7-5-12(6-8-13)16-17(20-16)10-9-11-3-1-2-4-14(11)15(17)19/h1-8,16H,9-10H2
PNULDHLWNWEBIT-UHFFFAOYSA-N
CSID:253826, http://www.chemspider.com/Chemical-Structure.253826.html (accessed 12:17, Apr 19, 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) = 4.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 392.65 (Adapted Stein & Brown method) Melting Pt (deg C): 146.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.31E-007 (Modified Grain method) Subcooled liquid VP: 1.25E-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): 1.005 log Kow used: 4.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.5261 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.38E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.725E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.89 (KowWin est) Log Kaw used: -6.747 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.637 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0402 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0452 (months ) Biowin4 (Primary Survey Model) : 3.0177 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0780 Biowin6 (MITI Non-Linear Model): 0.0307 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5217 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): 0.00167 Pa (1.25E-005 mm Hg) Log Koa (Koawin est ): 11.637 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0018 Octanol/air (Koa) model: 0.106 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.061 Mackay model : 0.126 Octanol/air (Koa) model: 0.895 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.6196 E-12 cm3/molecule-sec Half-Life = 0.848 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.171 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0935 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1870 Log Koc: 3.272 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.909E-002 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 4.475E-003 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 11.505 years [cis-isomer] Ka Half-Life at pH 7: 49.079 years [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.225 (BCF = 167.8) log Kow used: 4.89 (estimated) Volatilization from Water: Henry LC: 4.38E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.256E+005 hours (9398 days) Half-Life from Model Lake : 2.461E+006 hours (1.025E+005 days) Removal In Wastewater Treatment: Total removal: 73.92 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.26 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 0.0179 20.3 1000 Water 6.72 1.44e+003 1000 Soil 77.2 2.88e+003 1000 Sediment 16.1 1.3e+004 0 Persistence Time: 3.28e+003 hr
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