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2-Methyl-1-[2,4,6-trihydroxy-3-(3-hydroxy-3,7-dimethyl-6-octen-1-yl)phenyl]-1-propanone
CC(C)C(=O)C1=C(C=C(C(=C1O)CCC(C)(CCC=C(C)C)O)O)O
InChI=1S/C20H30O5/c1-12(2)7-6-9-20(5,25)10-8-14-15(21)11-16(22)17(19(14)24)18(23)13(3)4/h7,11,13,21-22,24-25H,6,8-10H2,1-5H3
DJILNHQPAHLEMJ-UHFFFAOYSA-N
CSID:9900165, http://www.chemspider.com/Chemical-Structure.9900165.html (accessed 00:11, May 3, 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) = 5.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.22 (Adapted Stein & Brown method) Melting Pt (deg C): 208.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.6E-012 (Modified Grain method) Subcooled liquid VP: 3.23E-010 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): 0.6556 log Kow used: 5.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 596.19 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-014 atm-m3/mole Group Method: 4.66E-021 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.532E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.93 (KowWin est) Log Kaw used: -12.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.098 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8057 Biowin2 (Non-Linear Model) : 0.3013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2844 (weeks-months) Biowin4 (Primary Survey Model) : 3.2170 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1059 Biowin6 (MITI Non-Linear Model): 0.0270 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4244 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): 4.31E-008 Pa (3.23E-010 mm Hg) Log Koa (Koawin est ): 18.098 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 69.7 Octanol/air (Koa) model: 3.08E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 301.7933 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.518 Min 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8898 Log Koc: 3.949 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 = 3.025 (BCF = 1059) log Kow used: 5.93 (estimated) Volatilization from Water: Henry LC: 1.66E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.603E+010 hours (2.751E+009 days) Half-Life from Model Lake : 7.203E+011 hours (3.001E+010 days) Removal In Wastewater Treatment: Total removal: 91.83 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.06 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 0.000251 0.365 1000 Water 3.54 900 1000 Soil 49.4 1.8e+003 1000 Sediment 47.1 8.1e+003 0 Persistence Time: 3.25e+003 hr
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