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6-Hydroxy-1-benzofuran-2(3H)-one
C1C2=C(C=C(C=C2)O)OC1=O
InChI=1S/C8H6O3/c9-6-2-1-5-3-8(10)11-7(5)4-6/h1-2,4,9H,3H2
TYKJBKYXUNXYFS-UHFFFAOYSA-N
CSID:9194215, http://www.chemspider.com/Chemical-Structure.9194215.html (accessed 04:05, May 27, 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) = -0.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 316.43 (Adapted Stein & Brown method) Melting Pt (deg C): 90.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.92E-005 (Modified Grain method) Subcooled liquid VP: 0.000253 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): 2.905e+005 log Kow used: -0.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 50229 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.47E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.026E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.00 (KowWin est) Log Kaw used: -6.996 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.996 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0207 Biowin2 (Non-Linear Model) : 0.9984 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9891 (weeks ) Biowin4 (Primary Survey Model) : 3.8312 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6424 Biowin6 (MITI Non-Linear Model): 0.7961 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6806 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): 0.0337 Pa (0.000253 mm Hg) Log Koa (Koawin est ): 6.996 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.89E-005 Octanol/air (Koa) model: 2.43E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0032 Mackay model : 0.00706 Octanol/air (Koa) model: 0.000195 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.7740 E-12 cm3/molecule-sec Half-Life = 0.299 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.588 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00513 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 128.3 Log Koc: 2.108 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 = 0.500 (BCF = 3.162) log Kow used: -0.00 (estimated) Volatilization from Water: Henry LC: 2.47E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.904E+005 hours (1.21E+004 days) Half-Life from Model Lake : 3.169E+006 hours (1.32E+005 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0547 7.18 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.072 3.24e+003 0 Persistence Time: 560 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 316.43 (Adapted Stein & Brown method) Melting Pt (deg C): 90.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.92E-005 (Modified Grain method) Subcooled liquid VP: 0.000253 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): 2.905e+005 log Kow used: -0.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 50229 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.47E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.026E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.00 (KowWin est) Log Kaw used: -6.996 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.996 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0207 Biowin2 (Non-Linear Model) : 0.9984 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9891 (weeks ) Biowin4 (Primary Survey Model) : 3.8312 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6424 Biowin6 (MITI Non-Linear Model): 0.7961 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6806 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): 0.0337 Pa (0.000253 mm Hg) Log Koa (Koawin est ): 6.996 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.89E-005 Octanol/air (Koa) model: 2.43E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0032 Mackay model : 0.00706 Octanol/air (Koa) model: 0.000195 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.7740 E-12 cm3/molecule-sec Half-Life = 0.299 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.588 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00513 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 128.3 Log Koc: 2.108 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 = 0.500 (BCF = 3.162) log Kow used: -0.00 (estimated) Volatilization from Water: Henry LC: 2.47E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.904E+005 hours (1.21E+004 days) Half-Life from Model Lake : 3.169E+006 hours (1.32E+005 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0547 7.18 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.072 3.24e+003 0 Persistence Time: 560 hr
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