1-[(E)-2-iodoethenyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane
I[C@H]=CC12OCC(C)(CO1)CO2 CopyCopied
InChI=1/C8H11IO3/c1-7-4-10-8(2-3-9,11-5-7)12-6-7/h2-3H,4-6H2,1H3/b3-2+ CopyCopied
PAMNUMLZOMTNDI-NSCUHMNNBD
InChI=1S/C8H11IO3/c1-7-4-10-8(2-3-9,11-5-7)12-6-7/h2-3H,4-6H2,1H3/b3-2+ CopyCopied
PAMNUMLZOMTNDI-NSCUHMNNSA-N
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1-[(E)-2-iodoethenyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 281.68 (Adapted Stein & Brown method) Melting Pt (deg C): 72.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0032 (Modified Grain method) Subcooled liquid VP: 0.009 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): 121.1 log Kow used: 2.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 344.63 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.35E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.808E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.47 (KowWin est) Log Kaw used: -5.863 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.333 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7967 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1256 (months ) Biowin4 (Primary Survey Model) : 3.1047 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0846 Biowin6 (MITI Non-Linear Model): 0.0127 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1908 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): 1.2 Pa (0.009 mm Hg) Log Koa (Koawin est ): 8.333 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.5E-006 Octanol/air (Koa) model: 5.28E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.03E-005 Mackay model : 0.0002 Octanol/air (Koa) model: 0.00421 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.8547 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 37.8307 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.580 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.393 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.012250 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.024500 E-17 cm3/molecule-sec [Trans-] Half-Life = 93.551 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 46.775 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.000145 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 1.202 (BCF = 15.92) log Kow used: 2.47 (estimated) Volatilization from Water: Henry LC: 3.35E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.935E+004 hours (1223 days) Half-Life from Model Lake : 3.204E+005 hours (1.335E+004 days) Removal In Wastewater Treatment: Total removal: 3.02 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.91 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 0.108 7.14 1000 Water 17.9 1.44e+003 1000 Soil 81.9 2.88e+003 1000 Sediment 0.145 1.3e+004 0 Persistence Time: 1.73e+003 hr