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9-Hydroxy-2,2-dimethyl-3,4-dihydro-2H-benzo[g]chromene-5,10-dione
CC1(CCC2=C(O1)C(=O)c3c(cccc3O)C2=O)C
InChI=1S/C15H14O4/c1-15(2)7-6-9-12(17)8-4-3-5-10(16)11(8)13(18)14(9)19-15/h3-5,16H,6-7H2,1-2H3
MYROJYNCTNKRCD-UHFFFAOYSA-N
CSID:4478188, http://www.chemspider.com/Chemical-Structure.4478188.html (accessed 21:48, Jun 1, 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) = 3.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.81 (Adapted Stein & Brown method) Melting Pt (deg C): 170.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.26E-008 (Modified Grain method) Subcooled liquid VP: 1.03E-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): 202.8 log Kow used: 3.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3533.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ethers Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.74E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.463E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.05 (KowWin est) Log Kaw used: -7.951 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.001 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2228 Biowin2 (Non-Linear Model) : 0.0030 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4190 (weeks-months) Biowin4 (Primary Survey Model) : 3.3072 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3775 Biowin6 (MITI Non-Linear Model): 0.1665 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1439 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): 0.000137 Pa (1.03E-006 mm Hg) Log Koa (Koawin est ): 11.001 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0218 Octanol/air (Koa) model: 0.0246 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.441 Mackay model : 0.636 Octanol/air (Koa) model: 0.663 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.5848 E-12 cm3/molecule-sec Half-Life = 0.292 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.508 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.539 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 39.71 Log Koc: 1.599 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 = 0.805 (BCF = 6.382) log Kow used: 3.05 (estimated) Volatilization from Water: Henry LC: 2.74E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.434E+006 hours (1.431E+005 days) Half-Life from Model Lake : 3.746E+007 hours (1.561E+006 days) Removal In Wastewater Treatment: Total removal: 6.14 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.01 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 0.00407 2.86 1000 Water 12.9 900 1000 Soil 86.8 1.8e+003 1000 Sediment 0.328 8.1e+003 0 Persistence Time: 1.75e+003 hr
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