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5-(2-Hydroxypropoxy)-4-oxo-8-propyl-4H-chromene-2-carboxylic acid
CCCc1ccc(c2c1oc(cc2=O)C(=O)O)OCC(C)O
InChI=1S/C16H18O6/c1-3-4-10-5-6-12(21-8-9(2)17)14-11(18)7-13(16(19)20)22-15(10)14/h5-7,9,17H,3-4,8H2,1-2H3,(H,19,20)
YQCGBHBRCNCNLL-UHFFFAOYSA-N
CSID:108747, http://www.chemspider.com/Chemical-Structure.108747.html (accessed 08:24, May 4, 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) = 2.74 Log Kow (Exper. database match) = 3.00 Exper. Ref: BioByte (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.51 (Adapted Stein & Brown method) Melting Pt (deg C): 199.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-011 (Modified Grain method) Subcooled liquid VP: 1.28E-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): 248.4 log Kow used: 3.00 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 214.81 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.98E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.969E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.00 (exp database) Log Kaw used: -14.092 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.092 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1585 Biowin2 (Non-Linear Model) : 0.9936 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8333 (weeks ) Biowin4 (Primary Survey Model) : 3.9843 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6673 Biowin6 (MITI Non-Linear Model): 0.5603 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4606 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): 1.71E-007 Pa (1.28E-009 mm Hg) Log Koa (Koawin est ): 17.092 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17.6 Octanol/air (Koa) model: 3.03E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 229.2970 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.560 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.875000 E-17 cm3/molecule-sec Half-Life = 1.310 Days (at 7E11 mol/cm3) Half-Life = 31.433 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: 3.00 (expkow database) Volatilization from Water: Henry LC: 1.98E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.175E+012 hours (2.156E+011 days) Half-Life from Model Lake : 5.646E+013 hours (2.352E+012 days) Removal In Wastewater Treatment: Total removal: 5.69 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.57 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 3.21e-006 1.08 1000 Water 16.9 360 1000 Soil 82.8 720 1000 Sediment 0.282 3.24e+003 0 Persistence Time: 774 hr
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