Bicyclo[4.2.1]nona-2,4,7-triene
C1C2C=CC=CC1C=C2
InChI=1S/C9H10/c1-2-4-9-6-5-8(3-1)7-9/h1-6,8-9H,7H2
IHYGTTYKWKUIBR-UHFFFAOYSA-N
CSID:122060, http://www.chemspider.com/Chemical-Structure.122060.html (accessed 13:02, Apr 18, 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) = 3.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 164.79 (Adapted Stein & Brown method) Melting Pt (deg C): -35.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.65 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 36.77 log Kow used: 3.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 55.753 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.66E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.121E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.40 (KowWin est) Log Kaw used: 0.496 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.904 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6913 Biowin2 (Non-Linear Model) : 0.7909 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9380 (weeks ) Biowin4 (Primary Survey Model) : 3.6772 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4423 Biowin6 (MITI Non-Linear Model): 0.3236 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3538 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.1748 BioHC Half-Life (days) : 14.9561 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 323 Pa (2.42 mm Hg) Log Koa (Koawin est ): 2.904 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.3E-009 Octanol/air (Koa) model: 1.97E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.36E-007 Mackay model : 7.44E-007 Octanol/air (Koa) model: 1.57E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.3587 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.634 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 52.000000 E-17 cm3/molecule-sec Half-Life = 0.022 Days (at 7E11 mol/cm3) Half-Life = 31.735 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 5.4E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 975.9 Log Koc: 2.989 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 = 1.920 (BCF = 83.15) log Kow used: 3.40 (estimated) Volatilization from Water: Henry LC: 0.0766 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.118 hours Half-Life from Model Lake : 103.3 hours (4.306 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 96.86 percent Total biodegradation: 0.04 percent Total sludge adsorption: 5.81 percent Total to Air: 91.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.476 0.373 1000 Water 68.7 360 1000 Soil 28.3 720 1000 Sediment 2.49 3.24e+003 0 Persistence Time: 89.5 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 164.79 (Adapted Stein & Brown method) Melting Pt (deg C): -35.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.65 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 36.77 log Kow used: 3.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 55.753 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.66E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.121E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.40 (KowWin est) Log Kaw used: 0.496 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.904 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6913 Biowin2 (Non-Linear Model) : 0.7909 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9380 (weeks ) Biowin4 (Primary Survey Model) : 3.6772 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4423 Biowin6 (MITI Non-Linear Model): 0.3236 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3538 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.1748 BioHC Half-Life (days) : 14.9561 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 323 Pa (2.42 mm Hg) Log Koa (Koawin est ): 2.904 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.3E-009 Octanol/air (Koa) model: 1.97E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.36E-007 Mackay model : 7.44E-007 Octanol/air (Koa) model: 1.57E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.3587 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.634 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 52.000000 E-17 cm3/molecule-sec Half-Life = 0.022 Days (at 7E11 mol/cm3) Half-Life = 31.735 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 5.4E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 975.9 Log Koc: 2.989 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 = 1.920 (BCF = 83.15) log Kow used: 3.40 (estimated) Volatilization from Water: Henry LC: 0.0766 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.118 hours Half-Life from Model Lake : 103.3 hours (4.306 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 96.86 percent Total biodegradation: 0.04 percent Total sludge adsorption: 5.81 percent Total to Air: 91.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.476 0.373 1000 Water 68.7 360 1000 Soil 28.3 720 1000 Sediment 2.49 3.24e+003 0 Persistence Time: 89.5 hr
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