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5-Hydroxy-2,2-dimethyl-6-(2-methyl-3-buten-2-yl)-2H,8H-pyrano[2,3-f]chromen-8-one
CC1(C=Cc2c(c(c3c(c2O1)ccc(=O)o3)C(C)(C)C=C)O)C
InChI=1S/C19H20O4/c1-6-18(2,3)14-15(21)11-9-10-19(4,5)23-16(11)12-7-8-13(20)22-17(12)14/h6-10,21H,1H2,2-5H3
FREXEHTVBRSRGJ-UHFFFAOYSA-N
CSID:4478353, http://www.chemspider.com/Chemical-Structure.4478353.html (accessed 17:16, Apr 24, 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) = 4.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.71 (Adapted Stein & Brown method) Melting Pt (deg C): 189.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.59E-009 (Modified Grain method) Subcooled liquid VP: 8.3E-008 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): 2.296 log Kow used: 4.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5632 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.14E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.846E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.96 (KowWin est) Log Kaw used: -8.677 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.637 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6529 Biowin2 (Non-Linear Model) : 0.9140 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2231 (months ) Biowin4 (Primary Survey Model) : 3.4360 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5662 Biowin6 (MITI Non-Linear Model): 0.2388 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2347 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): 1.11E-005 Pa (8.3E-008 mm Hg) Log Koa (Koawin est ): 13.637 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.271 Octanol/air (Koa) model: 10.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.907 Mackay model : 0.956 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 295.4066 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.070 Min Ozone Reaction: OVERALL Ozone Rate Constant = 4.375000 E-17 cm3/molecule-sec Half-Life = 0.262 Days (at 7E11 mol/cm3) Half-Life = 6.287 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.187E+004 Log Koc: 4.340 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 = 2.669 (BCF = 466.7) log Kow used: 4.96 (estimated) Volatilization from Water: Henry LC: 5.14E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.013E+007 hours (8.388E+005 days) Half-Life from Model Lake : 2.196E+008 hours (9.151E+006 days) Removal In Wastewater Treatment: Total removal: 76.39 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.73 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 0.00249 0.763 1000 Water 6.74 1.44e+003 1000 Soil 74.4 2.88e+003 1000 Sediment 18.9 1.3e+004 0 Persistence Time: 3.17e+003 hr
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