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3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4H-chromen-7-yl dimethylcarbamate
CCCc1cc2c(cc1OC(=O)N(C)C)occ(c2=O)c3ccc4c(c3)OCCO4
InChI=1S/C23H23NO6/c1-4-5-15-10-16-20(12-19(15)30-23(26)24(2)3)29-13-17(22(16)25)14-6-7-18-21(11-14)28-9-8-27-18/h6-7,10-13H,4-5,8-9H2,1-3H3
VTXBEWWCQQIQPB-UHFFFAOYSA-N
CSID:1181793, http://www.chemspider.com/Chemical-Structure.1181793.html (accessed 15:56, Jul 6, 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) = 3.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.58 (Adapted Stein & Brown method) Melting Pt (deg C): 222.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.96E-011 (Modified Grain method) Subcooled liquid VP: 7.78E-009 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): 6.882 log Kow used: 3.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.82 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 : 7.87E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.666E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.03 (KowWin est) Log Kaw used: -11.492 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.522 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1309 Biowin2 (Non-Linear Model) : 0.0019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0749 (months ) Biowin4 (Primary Survey Model) : 3.4175 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1579 Biowin6 (MITI Non-Linear Model): 0.0032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9518 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): 1.04E-006 Pa (7.78E-009 mm Hg) Log Koa (Koawin est ): 14.522 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.89 Octanol/air (Koa) model: 81.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 305.1981 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.233 Min Ozone Reaction: OVERALL Ozone Rate Constant = 6.060000 E-17 cm3/molecule-sec Half-Life = 0.189 Days (at 7E11 mol/cm3) Half-Life = 4.539 Hrs Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 27.05 Log Koc: 1.432 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.061E-005 L/mol-sec Kb Half-Life at pH 8: 717.616 years Kb Half-Life at pH 7: 7176.159 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.795 (BCF = 6.238) log Kow used: 3.03 (estimated) Volatilization from Water: Henry LC: 7.87E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.505E+010 hours (6.272E+008 days) Half-Life from Model Lake : 1.642E+011 hours (6.842E+009 days) Removal In Wastewater Treatment: Total removal: 5.95 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.83 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 6.69e-005 0.71 1000 Water 10.6 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 0.285 1.3e+004 0 Persistence Time: 2.69e+003 hr
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