5,10-Dihydroxy-2,2-dimethyl-12-(3-methyl-2-buten-1-yl)-2H,6H-pyrano[3,2-b]xanthen-6-one
CC(=CCc1c2c(c(c3c1OC(C=C3)(C)C)O)c(=O)c4cccc(c4o2)O)C
InChI=1S/C23H22O5/c1-12(2)8-9-15-20-14(10-11-23(3,4)28-20)19(26)17-18(25)13-6-5-7-16(24)21(13)27-22(15)17/h5-8,10-11,24,26H,9H2,1-4H3
YWHROXVOOAEFOY-UHFFFAOYSA-N
CSID:163698, http://www.chemspider.com/Chemical-Structure.163698.html (accessed 23:22, Apr 19, 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) = 5.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.53 (Adapted Stein & Brown method) Melting Pt (deg C): 221.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-012 (Modified Grain method) Subcooled liquid VP: 1.65E-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): 0.2693 log Kow used: 5.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.19041 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.41E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.447E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.58 (KowWin est) Log Kaw used: -15.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.586 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8241 Biowin2 (Non-Linear Model) : 0.8064 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9914 (months ) Biowin4 (Primary Survey Model) : 3.2500 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2125 Biowin6 (MITI Non-Linear Model): 0.0250 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4002 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): 2.2E-008 Pa (1.65E-010 mm Hg) Log Koa (Koawin est ): 20.586 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 136 Octanol/air (Koa) model: 9.46E+007 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 = 159.7855 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.803 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 45.099998 E-17 cm3/molecule-sec Half-Life = 0.025 Days (at 7E11 mol/cm3) Half-Life = 36.591 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 : 4.747E+005 Log Koc: 5.676 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 = 2.754 (BCF = 567.8) log Kow used: 5.58 (estimated) Volatilization from Water: Henry LC: 2.41E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.732E+013 hours (1.972E+012 days) Half-Life from Model Lake : 5.162E+014 hours (2.151E+013 days) Removal In Wastewater Treatment: Total removal: 89.21 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.46 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 5.78e-007 0.442 1000 Water 3.73 1.44e+003 1000 Soil 59.1 2.88e+003 1000 Sediment 37.1 1.3e+004 0 Persistence Time: 4.45e+003 hr
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