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Dimethyl 3H-benzo[f]chromene-2,3-dicarboxylate
O=C(OC)\C1=C\c2c(OC1C(=O)OC)ccc3c2cccc3
InChI=1S/C17H14O5/c1-20-16(18)13-9-12-11-6-4-3-5-10(11)7-8-14(12)22-15(13)17(19)21-2/h3-9,15H,1-2H3
AYSAMAKZBYOYSN-UHFFFAOYSA-N
CSID:8717464, http://www.chemspider.com/Chemical-Structure.8717464.html (accessed 08:49, Jun 7, 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) = 3.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 392.49 (Adapted Stein & Brown method) Melting Pt (deg C): 108.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-006 (Modified Grain method) Subcooled liquid VP: 1.26E-005 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): 32.8 log Kow used: 3.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.9557 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.10E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.298E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.02 (KowWin est) Log Kaw used: -8.066 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.086 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0858 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7623 (weeks ) Biowin4 (Primary Survey Model) : 3.9524 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7762 Biowin6 (MITI Non-Linear Model): 0.6874 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5920 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00168 Pa (1.26E-005 mm Hg) Log Koa (Koawin est ): 11.086 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00179 Octanol/air (Koa) model: 0.0299 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0606 Mackay model : 0.125 Octanol/air (Koa) model: 0.705 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.2413 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.320 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.0928 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1062 Log Koc: 3.026 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.287E-001 L/mol-sec Kb Half-Life at pH 8: 62.322 days Kb Half-Life at pH 7: 1.706 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.629 (BCF = 42.57) log Kow used: 3.02 (estimated) Volatilization from Water: Henry LC: 2.1E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.815E+006 hours (2.006E+005 days) Half-Life from Model Lake : 5.253E+007 hours (2.189E+006 days) Removal In Wastewater Treatment: Total removal: 5.86 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.74 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 0.00383 1.14 1000 Water 17.1 360 1000 Soil 82.6 720 1000 Sediment 0.297 3.24e+003 0 Persistence Time: 758 hr
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