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Allyl 3-(2-isopropylphenoxy)-4-oxo-4H-chromen-7-yl carbonate
CC(C)c1ccccc1Oc2coc3cc(ccc3c2=O)OC(=O)OCC=C
InChI=1S/C22H20O6/c1-4-11-25-22(24)27-15-9-10-17-19(12-15)26-13-20(21(17)23)28-18-8-6-5-7-16(18)14(2)3/h4-10,12-14H,1,11H2,2-3H3
NIIGJQBASWGPDC-UHFFFAOYSA-N
CSID:1276641, http://www.chemspider.com/Chemical-Structure.1276641.html (accessed 14:27, Jun 16, 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) = 4.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.44 (Adapted Stein & Brown method) Melting Pt (deg C): 189.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.01E-010 (Modified Grain method) Subcooled liquid VP: 4.26E-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): 0.3214 log Kow used: 4.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.022813 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 : 2.13E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.247E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.80 (KowWin est) Log Kaw used: -6.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.860 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8918 Biowin2 (Non-Linear Model) : 0.9027 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1450 (months ) Biowin4 (Primary Survey Model) : 3.3624 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2114 Biowin6 (MITI Non-Linear Model): 0.0359 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3764 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): 5.68E-006 Pa (4.26E-008 mm Hg) Log Koa (Koawin est ): 10.860 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.528 Octanol/air (Koa) model: 0.0178 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.95 Mackay model : 0.977 Octanol/air (Koa) model: 0.587 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.5785 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.204 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): 0.964 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.155E+004 Log Koc: 4.063 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 = 2.157 (BCF = 143.4) log Kow used: 4.80 (estimated) Volatilization from Water: Henry LC: 2.13E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.361E+004 hours (2234 days) Half-Life from Model Lake : 5.85E+005 hours (2.438E+004 days) Removal In Wastewater Treatment: Total removal: 70.37 percent Total biodegradation: 0.63 percent Total sludge adsorption: 69.74 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 0.034 1.62 1000 Water 9.94 1.44e+003 1000 Soil 70.6 2.88e+003 1000 Sediment 19.5 1.3e+004 0 Persistence Time: 2.08e+003 hr
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