7-Methoxy-1-benzofuran
COc1cccc2c1occ2
InChI=1S/C9H8O2/c1-10-8-4-2-3-7-5-6-11-9(7)8/h2-6H,1H3
QPLLPLLBBSWRTM-UHFFFAOYSA-N
CSID:513289, http://www.chemspider.com/Chemical-Structure.513289.html (accessed 19:39, 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) = 2.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 237.16 (Adapted Stein & Brown method) Melting Pt (deg C): 33.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0435 (Modified Grain method) Subcooled liquid VP: 0.0513 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): 447.7 log Kow used: 2.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 231.34 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.10E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.894E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.62 (KowWin est) Log Kaw used: -2.897 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.517 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8089 Biowin2 (Non-Linear Model) : 0.9590 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8136 (weeks ) Biowin4 (Primary Survey Model) : 3.7111 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5081 Biowin6 (MITI Non-Linear Model): 0.5477 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4574 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 6.84 Pa (0.0513 mm Hg) Log Koa (Koawin est ): 5.517 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.39E-007 Octanol/air (Koa) model: 8.07E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.58E-005 Mackay model : 3.51E-005 Octanol/air (Koa) model: 6.46E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.8296 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.639 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.55E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 723.9 Log Koc: 2.860 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 = 1.317 (BCF = 20.75) log Kow used: 2.62 (estimated) Volatilization from Water: Henry LC: 3.1E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 24.23 hours (1.01 days) Half-Life from Model Lake : 366.4 hours (15.27 days) Removal In Wastewater Treatment: Total removal: 5.09 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.34 percent Total to Air: 1.64 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.16 1.28 1000 Water 25.7 360 1000 Soil 73.9 720 1000 Sediment 0.218 3.24e+003 0 Persistence Time: 426 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 237.16 (Adapted Stein & Brown method) Melting Pt (deg C): 33.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0435 (Modified Grain method) Subcooled liquid VP: 0.0513 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): 447.7 log Kow used: 2.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 231.34 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.10E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.894E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.62 (KowWin est) Log Kaw used: -2.897 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.517 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8089 Biowin2 (Non-Linear Model) : 0.9590 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8136 (weeks ) Biowin4 (Primary Survey Model) : 3.7111 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5081 Biowin6 (MITI Non-Linear Model): 0.5477 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4574 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 6.84 Pa (0.0513 mm Hg) Log Koa (Koawin est ): 5.517 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.39E-007 Octanol/air (Koa) model: 8.07E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.58E-005 Mackay model : 3.51E-005 Octanol/air (Koa) model: 6.46E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.8296 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.639 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.55E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 723.9 Log Koc: 2.860 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 = 1.317 (BCF = 20.75) log Kow used: 2.62 (estimated) Volatilization from Water: Henry LC: 3.1E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 24.23 hours (1.01 days) Half-Life from Model Lake : 366.4 hours (15.27 days) Removal In Wastewater Treatment: Total removal: 5.09 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.34 percent Total to Air: 1.64 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.16 1.28 1000 Water 25.7 360 1000 Soil 73.9 720 1000 Sediment 0.218 3.24e+003 0 Persistence Time: 426 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 237.16 (Adapted Stein & Brown method) Melting Pt (deg C): 33.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0435 (Modified Grain method) Subcooled liquid VP: 0.0513 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): 447.7 log Kow used: 2.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 231.34 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.10E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.894E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.62 (KowWin est) Log Kaw used: -2.897 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.517 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8089 Biowin2 (Non-Linear Model) : 0.9590 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8136 (weeks ) Biowin4 (Primary Survey Model) : 3.7111 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5081 Biowin6 (MITI Non-Linear Model): 0.5477 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4574 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 6.84 Pa (0.0513 mm Hg) Log Koa (Koawin est ): 5.517 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.39E-007 Octanol/air (Koa) model: 8.07E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.58E-005 Mackay model : 3.51E-005 Octanol/air (Koa) model: 6.46E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.8296 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.639 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.55E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 723.9 Log Koc: 2.860 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 = 1.317 (BCF = 20.75) log Kow used: 2.62 (estimated) Volatilization from Water: Henry LC: 3.1E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 24.23 hours (1.01 days) Half-Life from Model Lake : 366.4 hours (15.27 days) Removal In Wastewater Treatment: Total removal: 5.09 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.34 percent Total to Air: 1.64 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.16 1.28 1000 Water 25.7 360 1000 Soil 73.9 720 1000 Sediment 0.218 3.24e+003 0 Persistence Time: 426 hr
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