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Allyl 3-[4-(2-methyl-2-propanyl)phenoxy]-4-oxo-4H-chromen-7-yl carbonate
CC(C)(C)c1ccc(cc1)Oc2coc3cc(ccc3c2=O)OC(=O)OCC=C
InChI=1S/C23H22O6/c1-5-12-26-22(25)29-17-10-11-18-19(13-17)27-14-20(21(18)24)28-16-8-6-15(7-9-16)23(2,3)4/h5-11,13-14H,1,12H2,2-4H3
CBOLXJRGWDJQHK-UHFFFAOYSA-N
CSID:1276645, http://www.chemspider.com/Chemical-Structure.1276645.html (accessed 13:20, May 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) = 5.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.45 (Adapted Stein & Brown method) Melting Pt (deg C): 198.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.18E-010 (Modified Grain method) Subcooled liquid VP: 2.83E-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): 0.108 log Kow used: 5.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010088 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.83E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.009E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.25 (KowWin est) Log Kaw used: -5.937 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.187 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6465 Biowin2 (Non-Linear Model) : 0.4325 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9767 (months ) Biowin4 (Primary Survey Model) : 3.2573 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2475 Biowin6 (MITI Non-Linear Model): 0.0282 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7088 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): 3.77E-006 Pa (2.83E-008 mm Hg) Log Koa (Koawin est ): 11.187 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.795 Octanol/air (Koa) model: 0.0378 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.966 Mackay model : 0.985 Octanol/air (Koa) model: 0.751 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.7260 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.226 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.575000 E-17 cm3/molecule-sec Half-Life = 0.206 Days (at 7E11 mol/cm3) Half-Life = 4.933 Hrs Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.635E+004 Log Koc: 4.213 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 = 2.506 (BCF = 320.5) log Kow used: 5.25 (estimated) Volatilization from Water: Henry LC: 2.83E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.109E+004 hours (1712 days) Half-Life from Model Lake : 4.484E+005 hours (1.868E+004 days) Removal In Wastewater Treatment: Total removal: 84.19 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.47 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 0.0277 1.64 1000 Water 6.97 1.44e+003 1000 Soil 56.8 2.88e+003 1000 Sediment 36.2 1.3e+004 0 Persistence Time: 2.59e+003 hr
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