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1-(4-Iodophenyl)-4-(2-methyl-2-propanyl)-2,6,7-trioxabicyclo[2.2.2]octane
CC(C)(C)C12COC(OC1)(OC2)c3ccc(cc3)I
InChI=1S/C15H19IO3/c1-13(2,3)14-8-17-15(18-9-14,19-10-14)11-4-6-12(16)7-5-11/h4-7H,8-10H2,1-3H3
XFHCOMPFTDWWQD-UHFFFAOYSA-N
CSID:143854, http://www.chemspider.com/Chemical-Structure.143854.html (accessed 20:55, Apr 23, 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) = 5.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 366.32 (Adapted Stein & Brown method) Melting Pt (deg C): 135.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.17E-006 (Modified Grain method) Subcooled liquid VP: 5.39E-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): 0.1658 log Kow used: 5.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.26092 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.88E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.238E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.18 (KowWin est) Log Kaw used: -6.440 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.620 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.7831 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6649 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6912 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4846 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9188 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): 0.00719 Pa (5.39E-005 mm Hg) Log Koa (Koawin est ): 11.620 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000417 Octanol/air (Koa) model: 0.102 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0149 Mackay model : 0.0323 Octanol/air (Koa) model: 0.891 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.0675 E-12 cm3/molecule-sec Half-Life = 0.464 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.564 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0236 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 35.24 Log Koc: 1.547 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 = 3.290 (BCF = 1950) log Kow used: 5.18 (estimated) Volatilization from Water: Henry LC: 8.88E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.275E+005 hours (5314 days) Half-Life from Model Lake : 1.392E+006 hours (5.798E+004 days) Removal In Wastewater Treatment: Total removal: 82.65 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.94 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 0.0105 11.1 1000 Water 2.76 4.32e+003 1000 Soil 77.4 8.64e+003 1000 Sediment 19.8 3.89e+004 0 Persistence Time: 9.16e+003 hr
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