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2-Methoxy-1-phenylethanone
COCC(=O)c1ccccc1
InChI=1S/C9H10O2/c1-11-7-9(10)8-5-3-2-4-6-8/h2-6H,7H2,1H3
YRNDGUSDBCARGC-UHFFFAOYSA-N
CSID:70099, http://www.chemspider.com/Chemical-Structure.70099.html (accessed 01:39, 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) = 0.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 229.46 (Adapted Stein & Brown method) Melting Pt (deg C): 18.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0355 (Mean VP of Antoine & Grain methods) MP (exp database): 8 deg C BP (exp database): 245 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.27e+004 log Kow used: 0.91 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 2.6e+004 mg/L ( deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41999 mg/L Wat Sol (Exper. database match) = 26000.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.13E-007 atm-m3/mole Group Method: 3.22E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.524E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.91 (KowWin est) Log Kaw used: -4.478 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.388 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4636 Biowin2 (Non-Linear Model) : 0.2302 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8582 (weeks ) Biowin4 (Primary Survey Model) : 3.6040 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4755 Biowin6 (MITI Non-Linear Model): 0.4915 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1256 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): 4.59 Pa (0.0344 mm Hg) Log Koa (Koawin est ): 5.388 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.54E-007 Octanol/air (Koa) model: 6E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.36E-005 Mackay model : 5.23E-005 Octanol/air (Koa) model: 4.8E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.8801 E-12 cm3/molecule-sec Half-Life = 1.555 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.655 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.8E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: 0.91 (estimated) Volatilization from Water: Henry LC: 8.13E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 883.8 hours (36.82 days) Half-Life from Model Lake : 9744 hours (406 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.91 37.3 1000 Water 42.6 360 1000 Soil 54.4 720 1000 Sediment 0.0839 3.24e+003 0 Persistence Time: 384 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 229.46 (Adapted Stein & Brown method) Melting Pt (deg C): 18.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0355 (Mean VP of Antoine & Grain methods) MP (exp database): 8 deg C BP (exp database): 245 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.27e+004 log Kow used: 0.91 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 2.6e+004 mg/L ( deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41999 mg/L Wat Sol (Exper. database match) = 26000.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.13E-007 atm-m3/mole Group Method: 3.22E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.524E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.91 (KowWin est) Log Kaw used: -4.478 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.388 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4636 Biowin2 (Non-Linear Model) : 0.2302 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8582 (weeks ) Biowin4 (Primary Survey Model) : 3.6040 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4755 Biowin6 (MITI Non-Linear Model): 0.4915 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1256 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): 4.59 Pa (0.0344 mm Hg) Log Koa (Koawin est ): 5.388 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.54E-007 Octanol/air (Koa) model: 6E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.36E-005 Mackay model : 5.23E-005 Octanol/air (Koa) model: 4.8E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.8801 E-12 cm3/molecule-sec Half-Life = 1.555 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.655 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.8E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: 0.91 (estimated) Volatilization from Water: Henry LC: 8.13E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 883.8 hours (36.82 days) Half-Life from Model Lake : 9744 hours (406 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.91 37.3 1000 Water 42.6 360 1000 Soil 54.4 720 1000 Sediment 0.0839 3.24e+003 0 Persistence Time: 384 hr
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