Try beta.chemspider
Phenyl propionate
CCC(=O)Oc1ccccc1
InChI=1S/C9H10O2/c1-2-9(10)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3
DYUMLJSJISTVPV-UHFFFAOYSA-N
CSID:11984, http://www.chemspider.com/Chemical-Structure.11984.html (accessed 13:52, Apr 28, 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) = 2.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 215.57 (Adapted Stein & Brown method) Melting Pt (deg C): -0.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.207 (Mean VP of Antoine & Grain methods) MP (exp database): 20 deg C BP (exp database): 211 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1265 log Kow used: 2.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 839.48 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.60E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.234E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.08 (KowWin est) Log Kaw used: -2.454 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.534 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9783 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0295 (weeks ) Biowin4 (Primary Survey Model) : 3.8649 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7000 Biowin6 (MITI Non-Linear Model): 0.8437 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6954 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): 25.5 Pa (0.191 mm Hg) Log Koa (Koawin est ): 4.534 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.18E-007 Octanol/air (Koa) model: 8.39E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.25E-006 Mackay model : 9.42E-006 Octanol/air (Koa) model: 6.72E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.4678 E-12 cm3/molecule-sec Half-Life = 4.334 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 52.011 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.84E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 140.1 Log Koc: 2.146 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.102E+000 L/mol-sec Kb Half-Life at pH 8: 7.278 days Kb Half-Life at pH 7: 72.775 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.902 (BCF = 7.985) log Kow used: 2.08 (estimated) Volatilization from Water: Henry LC: 8.6E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.594 hours Half-Life from Model Lake : 207.4 hours (8.642 days) Removal In Wastewater Treatment: Total removal: 6.50 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.16 percent Total to Air: 4.26 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 7.32 104 1000 Water 28.7 360 1000 Soil 63.9 720 1000 Sediment 0.111 3.24e+003 0 Persistence Time: 374 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 215.57 (Adapted Stein & Brown method) Melting Pt (deg C): -0.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.207 (Mean VP of Antoine & Grain methods) MP (exp database): 20 deg C BP (exp database): 211 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1265 log Kow used: 2.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 839.48 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.60E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.234E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.08 (KowWin est) Log Kaw used: -2.454 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.534 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9783 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0295 (weeks ) Biowin4 (Primary Survey Model) : 3.8649 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7000 Biowin6 (MITI Non-Linear Model): 0.8437 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6954 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): 25.5 Pa (0.191 mm Hg) Log Koa (Koawin est ): 4.534 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.18E-007 Octanol/air (Koa) model: 8.39E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.25E-006 Mackay model : 9.42E-006 Octanol/air (Koa) model: 6.72E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.4678 E-12 cm3/molecule-sec Half-Life = 4.334 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 52.011 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.84E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 140.1 Log Koc: 2.146 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.102E+000 L/mol-sec Kb Half-Life at pH 8: 7.278 days Kb Half-Life at pH 7: 72.775 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.902 (BCF = 7.985) log Kow used: 2.08 (estimated) Volatilization from Water: Henry LC: 8.6E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.594 hours Half-Life from Model Lake : 207.4 hours (8.642 days) Removal In Wastewater Treatment: Total removal: 6.50 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.16 percent Total to Air: 4.26 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 7.32 104 1000 Water 28.7 360 1000 Soil 63.9 720 1000 Sediment 0.111 3.24e+003 0 Persistence Time: 374 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 215.57 (Adapted Stein & Brown method) Melting Pt (deg C): -0.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.207 (Mean VP of Antoine & Grain methods) MP (exp database): 20 deg C BP (exp database): 211 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1265 log Kow used: 2.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 839.48 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.60E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.234E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.08 (KowWin est) Log Kaw used: -2.454 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.534 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9783 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0295 (weeks ) Biowin4 (Primary Survey Model) : 3.8649 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7000 Biowin6 (MITI Non-Linear Model): 0.8437 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6954 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): 25.5 Pa (0.191 mm Hg) Log Koa (Koawin est ): 4.534 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.18E-007 Octanol/air (Koa) model: 8.39E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.25E-006 Mackay model : 9.42E-006 Octanol/air (Koa) model: 6.72E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.4678 E-12 cm3/molecule-sec Half-Life = 4.334 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 52.011 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.84E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 140.1 Log Koc: 2.146 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.102E+000 L/mol-sec Kb Half-Life at pH 8: 7.278 days Kb Half-Life at pH 7: 72.775 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.902 (BCF = 7.985) log Kow used: 2.08 (estimated) Volatilization from Water: Henry LC: 8.6E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.594 hours Half-Life from Model Lake : 207.4 hours (8.642 days) Removal In Wastewater Treatment: Total removal: 6.50 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.16 percent Total to Air: 4.26 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 7.32 104 1000 Water 28.7 360 1000 Soil 63.9 720 1000 Sediment 0.111 3.24e+003 0 Persistence Time: 374 hr
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