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5-Hydroxy-1-(4-hydroxy-2-methoxy-3,6-dimethylphenyl)-2-methyl-3-hexanone
O=C(CC(O)C)C(C)Cc1c(cc(O)c(c1OC)C)C
InChI=1S/C16H24O4/c1-9-7-15(19)12(4)16(20-5)13(9)6-10(2)14(18)8-11(3)17/h7,10-11,17,19H,6,8H2,1-5H3
OQJDVTONDORMQG-UHFFFAOYSA-N
CSID:9025653, http://www.chemspider.com/Chemical-Structure.9025653.html (accessed 23:08, Jun 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) = 2.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.79 (Adapted Stein & Brown method) Melting Pt (deg C): 150.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-008 (Modified Grain method) Subcooled liquid VP: 2.15E-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): 1380 log Kow used: 2.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6590.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.41E-015 atm-m3/mole Group Method: 1.12E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.074E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.52 (KowWin est) Log Kaw used: -12.856 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.376 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1914 Biowin2 (Non-Linear Model) : 0.9899 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4908 (weeks-months) Biowin4 (Primary Survey Model) : 3.4617 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4011 Biowin6 (MITI Non-Linear Model): 0.2648 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6695 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): 2.87E-005 Pa (2.15E-007 mm Hg) Log Koa (Koawin est ): 15.376 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.105 Octanol/air (Koa) model: 583 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.791 Mackay model : 0.893 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 234.8541 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.547 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.842 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 139.3 Log Koc: 2.144 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.591 (BCF = 3.899) log Kow used: 2.52 (estimated) Volatilization from Water: Henry LC: 1.12E-014 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8.753E+010 hours (3.647E+009 days) Half-Life from Model Lake : 9.549E+011 hours (3.979E+010 days) Removal In Wastewater Treatment: Total removal: 3.15 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.05 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 5.12e-007 1.09 1000 Water 15.8 900 1000 Soil 84 1.8e+003 1000 Sediment 0.135 8.1e+003 0 Persistence Time: 1.66e+003 hr
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