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7-Butoxy-3-isobutyl-4-methyl-2H-chromen-2-one
CCCCOc1ccc2c(c(c(=O)oc2c1)CC(C)C)C
InChI=1S/C18H24O3/c1-5-6-9-20-14-7-8-15-13(4)16(10-12(2)3)18(19)21-17(15)11-14/h7-8,11-12H,5-6,9-10H2,1-4H3
IHENZWFDFXXWPL-UHFFFAOYSA-N
CSID:3026133, http://www.chemspider.com/Chemical-Structure.3026133.html (accessed 17:26, May 23, 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) = 5.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.63 (Adapted Stein & Brown method) Melting Pt (deg C): 139.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.25E-007 (Modified Grain method) Subcooled liquid VP: 6.06E-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): 0.2553 log Kow used: 5.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14608 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.53E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.317E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.56 (KowWin est) Log Kaw used: -3.646 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.206 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0248 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9423 (weeks ) Biowin4 (Primary Survey Model) : 4.0068 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5664 Biowin6 (MITI Non-Linear Model): 0.5063 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2018 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): 0.000808 Pa (6.06E-006 mm Hg) Log Koa (Koawin est ): 9.206 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00371 Octanol/air (Koa) model: 0.000394 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.118 Mackay model : 0.229 Octanol/air (Koa) model: 0.0306 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 75.7010 E-12 cm3/molecule-sec Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.696 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): 0.174 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.003E+004 Log Koc: 4.001 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 = 3.582 (BCF = 3822) log Kow used: 5.56 (estimated) Volatilization from Water: Henry LC: 5.53E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 181.5 hours (7.564 days) Half-Life from Model Lake : 2123 hours (88.45 days) Removal In Wastewater Treatment: Total removal: 89.00 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.23 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0184 0.284 1000 Water 11.8 360 1000 Soil 46.5 720 1000 Sediment 41.7 3.24e+003 0 Persistence Time: 746 hr
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