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{4-[(Z)-Hydroxy(oxonio)methyl]phenyl}oxonium
[H]/[O+]=C(/c1ccc(cc1)[OH2+])\O
InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)/p+2
FJKROLUGYXJWQN-UHFFFAOYSA-P
CSID:2962344, http://www.chemspider.com/Chemical-Structure.2962344.html (accessed 15:00, Apr 26, 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) = -0.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 221.10 (Adapted Stein & Brown method) Melting Pt (deg C): 13.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0203 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.947e+005 log Kow used: -0.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.270E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6808 Biowin2 (Non-Linear Model) : 0.7347 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8895 (weeks ) Biowin4 (Primary Survey Model) : 3.6455 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3281 Biowin6 (MITI Non-Linear Model): 0.2613 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4544 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): 2.48 Pa (0.0186 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.21E-006 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.37E-005 Mackay model : 9.68E-005 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.4358 E-12 cm3/molecule-sec Half-Life = 2.411 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.936 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.02E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 40.03 Log Koc: 1.602 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: -0.04 (estimated) Volatilization from Water: Henry LC: 1.27E-008 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 5.457E+004 hours (2274 days) Half-Life from Model Lake : 5.954E+005 hours (2.481E+004 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 0.282 57.9 1000 Water 39 360 1000 Soil 60.6 720 1000 Sediment 0.072 3.24e+003 0 Persistence Time: 560 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 221.10 (Adapted Stein & Brown method) Melting Pt (deg C): 13.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0203 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.947e+005 log Kow used: -0.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.270E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6808 Biowin2 (Non-Linear Model) : 0.7347 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8895 (weeks ) Biowin4 (Primary Survey Model) : 3.6455 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3281 Biowin6 (MITI Non-Linear Model): 0.2613 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4544 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): 2.48 Pa (0.0186 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.21E-006 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.37E-005 Mackay model : 9.68E-005 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.4358 E-12 cm3/molecule-sec Half-Life = 2.411 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.936 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.02E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 40.03 Log Koc: 1.602 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: -0.04 (estimated) Volatilization from Water: Henry LC: 1.27E-008 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 5.457E+004 hours (2274 days) Half-Life from Model Lake : 5.954E+005 hours (2.481E+004 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 0.282 57.9 1000 Water 39 360 1000 Soil 60.6 720 1000 Sediment 0.072 3.24e+003 0 Persistence Time: 560 hr
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