- 1 of 1 defined stereocentres
(2S)-2-Benzyloxirane
c1ccc(cc1)CC2CO2
InChI=1S/C9H10O/c1-2-4-8(5-3-1)6-9-7-10-9/h1-5,9H,6-7H2/t9-/m0/s1
JFDMLXYWGLECEY-VIFPVBQESA-N
CSID:9194097, http://www.chemspider.com/Chemical-Structure.9194097.html (accessed 08:53, Nov 29, 2023)
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): 199.62 (Adapted Stein & Brown method) Melting Pt (deg C): -4.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.368 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1481 log Kow used: 2.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1086.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-005 atm-m3/mole Group Method: 2.56E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.387E-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: -3.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.358 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5191 Biowin2 (Non-Linear Model) : 0.5125 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8411 (weeks ) Biowin4 (Primary Survey Model) : 3.5808 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3320 Biowin6 (MITI Non-Linear Model): 0.2949 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1175 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): 44.8 Pa (0.336 mm Hg) Log Koa (Koawin est ): 5.358 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.7E-008 Octanol/air (Koa) model: 5.6E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.42E-006 Mackay model : 5.36E-006 Octanol/air (Koa) model: 4.48E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.4921 E-12 cm3/molecule-sec Half-Life = 1.648 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.770 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.89E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 97.94 Log Koc: 1.991 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.465E-002 L/mol-sec Ka Half-Life at pH 7: 14.989 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.902 (BCF = 7.973) log Kow used: 2.08 (estimated) Volatilization from Water: Henry LC: 1.29E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 53.76 hours (2.24 days) Half-Life from Model Lake : 683.6 hours (28.48 days) Removal In Wastewater Treatment: Total removal: 3.03 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.22 percent Total to Air: 0.71 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.11 39.6 1000 Water 30.2 360 1000 Soil 66.6 720 1000 Sediment 0.117 3.24e+003 0 Persistence Time: 420 hr
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