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7-[(2-Methyl-2-propen-1-yl)oxy]-3-phenyl-2H-chromen-2-one
CC(=C)COc1ccc2cc(c(=O)oc2c1)c3ccccc3
InChI=1S/C19H16O3/c1-13(2)12-21-16-9-8-15-10-17(14-6-4-3-5-7-14)19(20)22-18(15)11-16/h3-11H,1,12H2,2H3
DKPFYRLMFFZXOX-UHFFFAOYSA-N
CSID:1156423, http://www.chemspider.com/Chemical-Structure.1156423.html (accessed 11:22, May 13, 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) = 4.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 435.72 (Adapted Stein & Brown method) Melting Pt (deg C): 159.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.66E-008 (Modified Grain method) Subcooled liquid VP: 1.11E-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): 1.193 log Kow used: 4.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1626 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.79E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.503E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.75 (KowWin est) Log Kaw used: -5.810 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.560 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0426 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6572 (weeks-months) Biowin4 (Primary Survey Model) : 3.7369 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5155 Biowin6 (MITI Non-Linear Model): 0.3431 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3665 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): 0.000148 Pa (1.11E-006 mm Hg) Log Koa (Koawin est ): 10.560 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0203 Octanol/air (Koa) model: 0.00891 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.423 Mackay model : 0.619 Octanol/air (Koa) model: 0.416 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.3322 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.163 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 26.400000 E-17 cm3/molecule-sec Half-Life = 0.043 Days (at 7E11 mol/cm3) Half-Life = 1.042 Hrs Fraction sorbed to airborne particulates (phi): 0.521 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.109E+004 Log Koc: 4.324 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 = 2.958 (BCF = 908.1) log Kow used: 4.75 (estimated) Volatilization from Water: Henry LC: 3.79E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.641E+004 hours (1101 days) Half-Life from Model Lake : 2.883E+005 hours (1.201E+004 days) Removal In Wastewater Treatment: Total removal: 68.23 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.62 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 0.0249 0.72 1000 Water 13.4 900 1000 Soil 68.9 1.8e+003 1000 Sediment 17.7 8.1e+003 0 Persistence Time: 1.31e+003 hr
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