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Methyl 4-({2-methyl-7-[(2-methyl-2-propen-1-yl)oxy]-4-oxo-4H-chromen-3-yl}oxy)benzoate
Cc1c(c(=O)c2ccc(cc2o1)OCC(=C)C)Oc3ccc(cc3)C(=O)OC
InChI=1S/C22H20O6/c1-13(2)12-26-17-9-10-18-19(11-17)27-14(3)21(20(18)23)28-16-7-5-15(6-8-16)22(24)25-4/h5-11H,1,12H2,2-4H3
MZIIEAXRAUVXFY-UHFFFAOYSA-N
CSID:1388060, http://www.chemspider.com/Chemical-Structure.1388060.html (accessed 17:39, May 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) = 4.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.32 (Adapted Stein & Brown method) Melting Pt (deg C): 206.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.32E-010 (Modified Grain method) Subcooled liquid VP: 6.08E-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): 0.2654 log Kow used: 4.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12473 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 : 2.41E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.381E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.90 (KowWin est) Log Kaw used: -8.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.906 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1432 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3019 (weeks-months) Biowin4 (Primary Survey Model) : 3.7370 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7482 Biowin6 (MITI Non-Linear Model): 0.5442 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1223 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): 8.11E-006 Pa (6.08E-008 mm Hg) Log Koa (Koawin est ): 12.906 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.37 Octanol/air (Koa) model: 1.98 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.93 Mackay model : 0.967 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 296.0870 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.010 Min Ozone Reaction: OVERALL Ozone Rate Constant = 29.637501 E-17 cm3/molecule-sec Half-Life = 0.039 Days (at 7E11 mol/cm3) Half-Life = 55.681 Min Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7892 Log Koc: 3.897 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.196E-002 L/mol-sec Kb Half-Life at pH 8: 191.198 days Kb Half-Life at pH 7: 5.235 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.232 (BCF = 170.5) log Kow used: 4.90 (estimated) Volatilization from Water: Henry LC: 2.41E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.738E+006 hours (1.974E+005 days) Half-Life from Model Lake : 5.169E+007 hours (2.154E+006 days) Removal In Wastewater Treatment: Total removal: 74.28 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.63 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 0.0104 0.448 1000 Water 11.2 900 1000 Soil 68.2 1.8e+003 1000 Sediment 20.6 8.1e+003 0 Persistence Time: 1.55e+003 hr
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