Try beta.chemspider
2-Phenylethyl formate
c1ccc(cc1)CCOC=O
InChI=1S/C9H10O2/c10-8-11-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2
IKDIJXDZEYHZSD-UHFFFAOYSA-N
CSID:7425, http://www.chemspider.com/Chemical-Structure.7425.html (accessed 22:26, 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) = 2.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 217.34 (Adapted Stein & Brown method) Melting Pt (deg C): 8.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.15 (Mean VP of Antoine & Grain methods) BP (exp database): 94 @ 9 mm Hg deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1413 log Kow used: 2.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 510.82 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.57E-005 atm-m3/mole Group Method: 5.73E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.098E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.02 (KowWin est) Log Kaw used: -2.979 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.999 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0330 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9547 (weeks ) Biowin4 (Primary Survey Model) : 3.7964 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6439 Biowin6 (MITI Non-Linear Model): 0.8237 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6532 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): 18.5 Pa (0.139 mm Hg) Log Koa (Koawin est ): 4.999 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.62E-007 Octanol/air (Koa) model: 2.45E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.85E-006 Mackay model : 1.29E-005 Octanol/air (Koa) model: 1.96E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.8320 E-12 cm3/molecule-sec Half-Life = 1.366 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.388 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.4E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 159.5 Log Koc: 2.203 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.828E+001 L/mol-sec Kb Half-Life at pH 8: 10.532 hours Kb Half-Life at pH 7: 4.388 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.859 (BCF = 7.228) log Kow used: 2.02 (estimated) Volatilization from Water: Henry LC: 5.73E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 126.5 hours (5.27 days) Half-Life from Model Lake : 1482 hours (61.77 days) Removal In Wastewater Treatment: Total removal: 2.58 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.16 percent Total to Air: 0.32 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.62 32.8 1000 Water 31 360 1000 Soil 66.3 720 1000 Sediment 0.112 3.24e+003 0 Persistence Time: 424 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 217.34 (Adapted Stein & Brown method) Melting Pt (deg C): 8.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.15 (Mean VP of Antoine & Grain methods) BP (exp database): 94 @ 9 mm Hg deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1413 log Kow used: 2.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 510.82 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.57E-005 atm-m3/mole Group Method: 5.73E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.098E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.02 (KowWin est) Log Kaw used: -2.979 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.999 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0330 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9547 (weeks ) Biowin4 (Primary Survey Model) : 3.7964 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6439 Biowin6 (MITI Non-Linear Model): 0.8237 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6532 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): 18.5 Pa (0.139 mm Hg) Log Koa (Koawin est ): 4.999 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.62E-007 Octanol/air (Koa) model: 2.45E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.85E-006 Mackay model : 1.29E-005 Octanol/air (Koa) model: 1.96E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.8320 E-12 cm3/molecule-sec Half-Life = 1.366 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.388 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.4E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 159.5 Log Koc: 2.203 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.828E+001 L/mol-sec Kb Half-Life at pH 8: 10.532 hours Kb Half-Life at pH 7: 4.388 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.859 (BCF = 7.228) log Kow used: 2.02 (estimated) Volatilization from Water: Henry LC: 5.73E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 126.5 hours (5.27 days) Half-Life from Model Lake : 1482 hours (61.77 days) Removal In Wastewater Treatment: Total removal: 2.58 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.16 percent Total to Air: 0.32 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.62 32.8 1000 Water 31 360 1000 Soil 66.3 720 1000 Sediment 0.112 3.24e+003 0 Persistence Time: 424 hr
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