- 2 of 2 defined stereocentres
[(2R,3R)-3-Benzyl-2-oxiranyl]methanol
c1ccc(cc1)C[C@@H]2[C@H](O2)CO
InChI=1S/C10H12O2/c11-7-10-9(12-10)6-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2/t9-,10-/m1/s1
XJBQHGGFOBLJDF-NXEZZACHSA-N
CSID:2338784, http://www.chemspider.com/Chemical-Structure.2338784.html (accessed 09:16, Mar 29, 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) = 1.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 279.43 (Adapted Stein & Brown method) Melting Pt (deg C): 53.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000275 (Modified Grain method) Subcooled liquid VP: 0.0005 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): 2.779e+004 log Kow used: 1.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23520 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.25E-010 atm-m3/mole Group Method: 6.89E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.138E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.03 (KowWin est) Log Kaw used: -7.593 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.623 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6635 Biowin2 (Non-Linear Model) : 0.6773 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9348 (weeks ) Biowin4 (Primary Survey Model) : 3.6669 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4459 Biowin6 (MITI Non-Linear Model): 0.3383 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4357 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): 0.0667 Pa (0.0005 mm Hg) Log Koa (Koawin est ): 8.623 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.5E-005 Octanol/air (Koa) model: 0.000103 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00162 Mackay model : 0.00359 Octanol/air (Koa) model: 0.00818 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.8709 E-12 cm3/molecule-sec Half-Life = 0.984 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.807 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0026 (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 : 2.976E-003 L/mol-sec Ka Half-Life at pH 7: 73.813 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.555 (BCF = 0.2788) log Kow used: 1.03 (estimated) Volatilization from Water: Henry LC: 6.25E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.2E+006 hours (5.002E+004 days) Half-Life from Model Lake : 1.31E+007 hours (5.457E+005 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.0139 23.6 1000 Water 34.4 360 1000 Soil 65.5 720 1000 Sediment 0.0693 3.24e+003 0 Persistence Time: 609 hr
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