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6,7-Dibutoxy-4-methyl-2H-chromen-2-one
CCCCOc1cc2c(cc(=O)oc2cc1OCCCC)C
InChI=1S/C18H24O4/c1-4-6-8-20-16-11-14-13(3)10-18(19)22-15(14)12-17(16)21-9-7-5-2/h10-12H,4-9H2,1-3H3
IYJQZNVQAYTIAK-UHFFFAOYSA-N
CSID:1649390, http://www.chemspider.com/Chemical-Structure.1649390.html (accessed 14:09, Jun 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) = 4.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.67 (Adapted Stein & Brown method) Melting Pt (deg C): 159.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.16E-008 (Modified Grain method) Subcooled liquid VP: 1.96E-006 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): 1.233 log Kow used: 4.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.090712 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.09E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.651E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.65 (KowWin est) Log Kaw used: -5.068 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.718 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2575 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1472 (weeks ) Biowin4 (Primary Survey Model) : 4.3299 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8611 Biowin6 (MITI Non-Linear Model): 0.8499 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3814 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): 0.000261 Pa (1.96E-006 mm Hg) Log Koa (Koawin est ): 9.718 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0115 Octanol/air (Koa) model: 0.00128 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.293 Mackay model : 0.479 Octanol/air (Koa) model: 0.093 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.2765 E-12 cm3/molecule-sec Half-Life = 0.146 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.752 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): 0.386 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4919 Log Koc: 3.692 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 = 2.882 (BCF = 761.7) log Kow used: 4.65 (estimated) Volatilization from Water: Henry LC: 2.09E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4889 hours (203.7 days) Half-Life from Model Lake : 5.348E+004 hours (2228 days) Removal In Wastewater Treatment: Total removal: 63.63 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.04 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 0.111 1.28 1000 Water 20.9 360 1000 Soil 67.9 720 1000 Sediment 11.1 3.24e+003 0 Persistence Time: 525 hr
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