Try beta.chemspider
(3-Phenyl-2-oxiranyl)methanol
c1ccc(cc1)C2C(O2)CO
InChI=1S/C9H10O2/c10-6-8-9(11-8)7-4-2-1-3-5-7/h1-5,8-10H,6H2
PVALSANGMFRTQM-UHFFFAOYSA-N
CSID:80823, http://www.chemspider.com/Chemical-Structure.80823.html (accessed 21:43, Jul 8, 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) = 0.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 263.08 (Adapted Stein & Brown method) Melting Pt (deg C): 42.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00136 (Modified Grain method) MP (exp database): 26.5 deg C Subcooled liquid VP: 0.0014 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): 8.447e+004 log Kow used: 0.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 74075 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.71E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.182E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.54 (KowWin est) Log Kaw used: -7.715 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.255 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6155 Biowin2 (Non-Linear Model) : 0.5899 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0406 (weeks ) Biowin4 (Primary Survey Model) : 3.7557 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5212 Biowin6 (MITI Non-Linear Model): 0.5623 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5512 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): 0.187 Pa (0.0014 mm Hg) Log Koa (Koawin est ): 8.255 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.61E-005 Octanol/air (Koa) model: 4.42E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00058 Mackay model : 0.00128 Octanol/air (Koa) model: 0.00352 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.4360 E-12 cm3/molecule-sec Half-Life = 1.134 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.602 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000932 (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]: Total Ka (acid-catalyzed) at 25 deg C : 2.631E+001 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 6.169E+000 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 3.048 days [cis-isomer] Ka Half-Life at pH 7: 13.004 days [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.54 (estimated) Volatilization from Water: Henry LC: 4.71E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.523E+006 hours (6.347E+004 days) Half-Life from Model Lake : 1.662E+007 hours (6.924E+005 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.0108 27.2 1000 Water 37.3 360 1000 Soil 62.6 720 1000 Sediment 0.0704 3.24e+003 0 Persistence Time: 589 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 263.08 (Adapted Stein & Brown method) Melting Pt (deg C): 42.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00136 (Modified Grain method) MP (exp database): 26.5 deg C Subcooled liquid VP: 0.0014 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): 8.447e+004 log Kow used: 0.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 74075 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.71E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.182E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.54 (KowWin est) Log Kaw used: -7.715 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.255 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6155 Biowin2 (Non-Linear Model) : 0.5899 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0406 (weeks ) Biowin4 (Primary Survey Model) : 3.7557 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5212 Biowin6 (MITI Non-Linear Model): 0.5623 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5512 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): 0.187 Pa (0.0014 mm Hg) Log Koa (Koawin est ): 8.255 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.61E-005 Octanol/air (Koa) model: 4.42E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00058 Mackay model : 0.00128 Octanol/air (Koa) model: 0.00352 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.4360 E-12 cm3/molecule-sec Half-Life = 1.134 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.602 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000932 (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]: Total Ka (acid-catalyzed) at 25 deg C : 2.631E+001 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 6.169E+000 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 3.048 days [cis-isomer] Ka Half-Life at pH 7: 13.004 days [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.54 (estimated) Volatilization from Water: Henry LC: 4.71E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.523E+006 hours (6.347E+004 days) Half-Life from Model Lake : 1.662E+007 hours (6.924E+005 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.0108 27.2 1000 Water 37.3 360 1000 Soil 62.6 720 1000 Sediment 0.0704 3.24e+003 0 Persistence Time: 589 hr
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