6-Hydroxy-3,3-dimethyl-11-(3-methyl-2-buten-1-yl)-3H,7H-pyrano[2,3-c]xanthen-7-one
CC(=CCc1cccc2c1oc3c4c(cc(c3c2=O)O)OC(C=C4)(C)C)C
InChI=1S/C23H22O4/c1-13(2)8-9-14-6-5-7-16-20(25)19-17(24)12-18-15(22(19)26-21(14)16)10-11-23(3,4)27-18/h5-8,10-12,24H,9H2,1-4H3
BCILHNDVVWKDBW-UHFFFAOYSA-N
CSID:17240397, http://www.chemspider.com/Chemical-Structure.17240397.html (accessed 03:09, Apr 20, 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) = 5.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.18 (Adapted Stein & Brown method) Melting Pt (deg C): 216.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.8E-013 (Modified Grain method) Subcooled liquid VP: 9.78E-011 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): 0.1624 log Kow used: 5.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.050634 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.584E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3959 Biowin2 (Non-Linear Model) : 0.0219 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1820 (months ) Biowin4 (Primary Survey Model) : 3.2775 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1725 Biowin6 (MITI Non-Linear Model): 0.0170 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8570 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): 1.3E-008 Pa (9.78E-011 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 230 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 411.2563 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.726 Min Ozone Reaction: OVERALL Ozone Rate Constant = 48.099998 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 34.308 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 : 362.6 Log Koc: 2.559 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 = 2.523 (BCF = 333.4) log Kow used: 5.28 (estimated) Volatilization from Water: Henry LC: 2.58E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 4.313E+008 hours (1.797E+007 days) Half-Life from Model Lake : 4.706E+009 hours (1.961E+008 days) Removal In Wastewater Treatment: Total removal: 84.79 percent Total biodegradation: 0.72 percent Total sludge adsorption: 84.07 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 0.00527 0.298 1000 Water 6.84 1.44e+003 1000 Soil 55.3 2.88e+003 1000 Sediment 37.8 1.3e+004 0 Persistence Time: 2.6e+003 hr
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