Benzyl hydrogen carbonate
c1ccc(cc1)COC(=O)O
InChI=1S/C8H8O3/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
NJAPCAIWQRPQPY-UHFFFAOYSA-N
CSID:2198, http://www.chemspider.com/Chemical-Structure.2198.html (accessed 17:28, 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) = 1.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 315.88 (Adapted Stein & Brown method) Melting Pt (deg C): 96.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00017 (Modified Grain method) Subcooled liquid VP: 0.000836 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): 5408 log Kow used: 1.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7177.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters x 10 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.293E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.79 (KowWin est) Log Kaw used: -5.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.985 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8032 Biowin2 (Non-Linear Model) : 0.9338 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8849 (weeks ) Biowin4 (Primary Survey Model) : 3.6331 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2449 Biowin6 (MITI Non-Linear Model): 0.1993 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5698 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): 0.111 Pa (0.000836 mm Hg) Log Koa (Koawin est ): 6.985 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.69E-005 Octanol/air (Koa) model: 2.37E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000971 Mackay model : 0.00215 Octanol/air (Koa) model: 0.00019 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.8595 E-12 cm3/molecule-sec Half-Life = 1.559 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.712 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00156 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 48.29 Log Koc: 1.684 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: 1.79 (estimated) Volatilization from Water: Henry LC: 1.56E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4631 hours (192.9 days) Half-Life from Model Lake : 5.062E+004 hours (2109 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.49 37.4 1000 Water 29.8 360 1000 Soil 68.6 720 1000 Sediment 0.0861 3.24e+003 0 Persistence Time: 511 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 315.88 (Adapted Stein & Brown method) Melting Pt (deg C): 96.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00017 (Modified Grain method) Subcooled liquid VP: 0.000836 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): 5408 log Kow used: 1.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7177.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters x 10 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.293E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.79 (KowWin est) Log Kaw used: -5.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.985 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8032 Biowin2 (Non-Linear Model) : 0.9338 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8849 (weeks ) Biowin4 (Primary Survey Model) : 3.6331 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2449 Biowin6 (MITI Non-Linear Model): 0.1993 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5698 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): 0.111 Pa (0.000836 mm Hg) Log Koa (Koawin est ): 6.985 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.69E-005 Octanol/air (Koa) model: 2.37E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000971 Mackay model : 0.00215 Octanol/air (Koa) model: 0.00019 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.8595 E-12 cm3/molecule-sec Half-Life = 1.559 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.712 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00156 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 48.29 Log Koc: 1.684 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: 1.79 (estimated) Volatilization from Water: Henry LC: 1.56E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4631 hours (192.9 days) Half-Life from Model Lake : 5.062E+004 hours (2109 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.49 37.4 1000 Water 29.8 360 1000 Soil 68.6 720 1000 Sediment 0.0861 3.24e+003 0 Persistence Time: 511 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 315.88 (Adapted Stein & Brown method) Melting Pt (deg C): 96.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00017 (Modified Grain method) Subcooled liquid VP: 0.000836 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): 5408 log Kow used: 1.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7177.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters x 10 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.293E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.79 (KowWin est) Log Kaw used: -5.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.985 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8032 Biowin2 (Non-Linear Model) : 0.9338 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8849 (weeks ) Biowin4 (Primary Survey Model) : 3.6331 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2449 Biowin6 (MITI Non-Linear Model): 0.1993 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5698 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): 0.111 Pa (0.000836 mm Hg) Log Koa (Koawin est ): 6.985 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.69E-005 Octanol/air (Koa) model: 2.37E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000971 Mackay model : 0.00215 Octanol/air (Koa) model: 0.00019 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.8595 E-12 cm3/molecule-sec Half-Life = 1.559 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.712 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00156 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 48.29 Log Koc: 1.684 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: 1.79 (estimated) Volatilization from Water: Henry LC: 1.56E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4631 hours (192.9 days) Half-Life from Model Lake : 5.062E+004 hours (2109 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.49 37.4 1000 Water 29.8 360 1000 Soil 68.6 720 1000 Sediment 0.0861 3.24e+003 0 Persistence Time: 511 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 315.88 (Adapted Stein & Brown method) Melting Pt (deg C): 96.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00017 (Modified Grain method) Subcooled liquid VP: 0.000836 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): 5408 log Kow used: 1.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7177.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters x 10 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.293E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.79 (KowWin est) Log Kaw used: -5.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.985 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8032 Biowin2 (Non-Linear Model) : 0.9338 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8849 (weeks ) Biowin4 (Primary Survey Model) : 3.6331 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2449 Biowin6 (MITI Non-Linear Model): 0.1993 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5698 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): 0.111 Pa (0.000836 mm Hg) Log Koa (Koawin est ): 6.985 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.69E-005 Octanol/air (Koa) model: 2.37E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000971 Mackay model : 0.00215 Octanol/air (Koa) model: 0.00019 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.8595 E-12 cm3/molecule-sec Half-Life = 1.559 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.712 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00156 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 48.29 Log Koc: 1.684 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: 1.79 (estimated) Volatilization from Water: Henry LC: 1.56E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4631 hours (192.9 days) Half-Life from Model Lake : 5.062E+004 hours (2109 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.49 37.4 1000 Water 29.8 360 1000 Soil 68.6 720 1000 Sediment 0.0861 3.24e+003 0 Persistence Time: 511 hr
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