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Bicyclo[2.2.1]hept-1-ene
C1CC2=CCC1C2
InChI=1S/C7H10/c1-2-7-4-3-6(1)5-7/h1,7H,2-5H2
VGUXWSJVGWCTEC-UHFFFAOYSA-N
Date of deprecation: 10:28, May 24, 2017 Reason for deprecation: Deprecate record: looks like this is a result of a name-to-structure conversion , the double bond at the bridgehead is hightly strained/unlikely
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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) = 2.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 114.43 (Adapted Stein & Brown method) Melting Pt (deg C): -50.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 23.7 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 100.6 log Kow used: 2.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 61.599 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.58E-002 atm-m3/mole Group Method: 1.25E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.919E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.98 (KowWin est) Log Kaw used: 0.272 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.708 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7027 Biowin2 (Non-Linear Model) : 0.8418 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9911 (weeks ) Biowin4 (Primary Survey Model) : 3.7119 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5296 Biowin6 (MITI Non-Linear Model): 0.6576 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3220 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.4471 BioHC Half-Life (days) : 27.9963 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.97E+003 Pa (22.3 mm Hg) Log Koa (Koawin est ): 2.708 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.01E-009 Octanol/air (Koa) model: 1.25E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.64E-008 Mackay model : 8.07E-008 Octanol/air (Koa) model: 1E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.2241 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.407 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 5.86E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 286.9 Log Koc: 2.458 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 = 1.595 (BCF = 39.31) log Kow used: 2.98 (estimated) Volatilization from Water: Henry LC: 0.0458 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.003 hours Half-Life from Model Lake : 92.3 hours (3.846 days) Removal In Wastewater Treatment: Total removal: 94.75 percent Total biodegradation: 0.03 percent Total sludge adsorption: 2.58 percent Total to Air: 92.14 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.746 0.521 1000 Water 76.8 360 1000 Soil 21.3 720 1000 Sediment 1.24 3.24e+003 0 Persistence Time: 80.3 hr
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