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4-Methyl-7-propoxy-3-propyl-2H-chromen-2-one
CCCc1c(c2ccc(cc2oc1=O)OCCC)C
InChI=1S/C16H20O3/c1-4-6-14-11(3)13-8-7-12(18-9-5-2)10-15(13)19-16(14)17/h7-8,10H,4-6,9H2,1-3H3
MSXNDLCBEFXEPY-UHFFFAOYSA-N
CSID:1306215, http://www.chemspider.com/Chemical-Structure.1306215.html (accessed 06:37, Apr 25, 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) = 4.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 389.42 (Adapted Stein & Brown method) Melting Pt (deg C): 130.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-006 (Modified Grain method) Subcooled liquid VP: 1.5E-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): 2.202 log Kow used: 4.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.93309 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.14E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.038E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.65 (KowWin est) Log Kaw used: -3.892 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.542 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9297 Biowin2 (Non-Linear Model) : 0.9965 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7060 (weeks-months) Biowin4 (Primary Survey Model) : 3.7782 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7002 Biowin6 (MITI Non-Linear Model): 0.7141 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7649 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): 0.002 Pa (1.5E-005 mm Hg) Log Koa (Koawin est ): 8.542 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0015 Octanol/air (Koa) model: 8.55E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0514 Mackay model : 0.107 Octanol/air (Koa) model: 0.00679 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.3957 E-12 cm3/molecule-sec Half-Life = 0.148 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.773 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Fraction sorbed to airborne particulates (phi): 0.0793 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3518 Log Koc: 3.546 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 = 2.883 (BCF = 763.1) log Kow used: 4.65 (estimated) Volatilization from Water: Henry LC: 3.14E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 302.5 hours (12.6 days) Half-Life from Model Lake : 3435 hours (143.1 days) Removal In Wastewater Treatment: Total removal: 63.66 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.02 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0113 0.285 1000 Water 14.3 900 1000 Soil 70.7 1.8e+003 1000 Sediment 15 8.1e+003 0 Persistence Time: 1.22e+003 hr
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