6-Hydroxy-8,8-dimethylpyrano[3,2-f]chromen-3(8H)-one
CC1(C=CC2=C(O1)C(=CC3=C2C=CC(=O)O3)O)C
InChI=1S/C14H12O4/c1-14(2)6-5-9-8-3-4-12(16)17-11(8)7-10(15)13(9)18-14/h3-7,15H,1-2H3
OGTYTYOKQRCQEM-UHFFFAOYSA-N
CSID:8439324, http://www.chemspider.com/Chemical-Structure.8439324.html (accessed 21:39, Dec 5, 2023)
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) = 2.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.16 (Adapted Stein & Brown method) Melting Pt (deg C): 154.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.44E-008 (Modified Grain method) Subcooled liquid VP: 1.36E-006 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): 127 log Kow used: 2.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 226.27 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 : 2.01E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.630E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.70 (KowWin est) Log Kaw used: -9.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.785 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8692 Biowin2 (Non-Linear Model) : 0.9937 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5858 (weeks-months) Biowin4 (Primary Survey Model) : 3.6877 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6901 Biowin6 (MITI Non-Linear Model): 0.5996 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3838 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): 0.000181 Pa (1.36E-006 mm Hg) Log Koa (Koawin est ): 11.785 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0165 Octanol/air (Koa) model: 0.15 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.374 Mackay model : 0.57 Octanol/air (Koa) model: 0.923 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 95.0517 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.350 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec Half-Life = 0.273 Days (at 7E11 mol/cm3) Half-Life = 6.549 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.472 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1480 Log Koc: 3.170 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 = 1.376 (BCF = 23.75) log Kow used: 2.70 (estimated) Volatilization from Water: Henry LC: 2.01E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.552E+007 hours (1.897E+006 days) Half-Life from Model Lake : 4.966E+008 hours (2.069E+007 days) Removal In Wastewater Treatment: Total removal: 3.81 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.70 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 0.000276 1.91 1000 Water 14.4 900 1000 Soil 85.4 1.8e+003 1000 Sediment 0.173 8.1e+003 0 Persistence Time: 1.71e+003 hr
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