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3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-2-buten-1-yl)-2-oxiranyl]cyclohexanone
CC(=CCC1C(O1)(C)C2(C(C(=O)CCC2(C)O)OC)O)C
InChI=1S/C16H26O5/c1-10(2)6-7-12-15(4,21-12)16(19)13(20-5)11(17)8-9-14(16,3)18/h6,12-13,18-19H,7-9H2,1-5H3
UOXVFQCRPDLSFN-UHFFFAOYSA-N
CSID:2527182, http://www.chemspider.com/Chemical-Structure.2527182.html (accessed 23:08, Apr 25, 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) = 2.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.18 (Adapted Stein & Brown method) Melting Pt (deg C): 153.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.29E-009 (Modified Grain method) Subcooled liquid VP: 1.09E-007 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): 75.68 log Kow used: 2.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.26E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.744E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.60 (KowWin est) Log Kaw used: -11.422 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.022 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6342 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8636 (months ) Biowin4 (Primary Survey Model) : 2.9152 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2700 Biowin6 (MITI Non-Linear Model): 0.0292 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6795 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): 1.45E-005 Pa (1.09E-007 mm Hg) Log Koa (Koawin est ): 14.022 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.206 Octanol/air (Koa) model: 25.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.882 Mackay model : 0.943 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 139.8725 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.918 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.912 (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 : 1.175E-001 L/mol-sec Ka Half-Life at pH 7: 1.869 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.301 (BCF = 20.01) log Kow used: 2.60 (estimated) Volatilization from Water: Henry LC: 9.26E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.092E+010 hours (4.551E+008 days) Half-Life from Model Lake : 1.191E+011 hours (4.964E+009 days) Removal In Wastewater Treatment: Total removal: 3.41 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.31 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 5.19e-006 0.474 1000 Water 13.6 1.44e+003 1000 Soil 86.3 2.88e+003 1000 Sediment 0.141 1.3e+004 0 Persistence Time: 2.45e+003 hr
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