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Butyl 3-[5-(benzyloxy)-1-oxo-2,3-dihydro-1H-inden-2-yl]propanoate
CCCCOC(=O)CCC1Cc2cc(ccc2C1=O)OCc3ccccc3
InChI=1S/C23H26O4/c1-2-3-13-26-22(24)12-9-18-14-19-15-20(10-11-21(19)23(18)25)27-16-17-7-5-4-6-8-17/h4-8,10-11,15,18H,2-3,9,12-14,16H2,1H3
IDROYMAZHPWYMG-UHFFFAOYSA-N
CSID:117658, http://www.chemspider.com/Chemical-Structure.117658.html (accessed 02:30, Apr 27, 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) = 5.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.22 (Adapted Stein & Brown method) Melting Pt (deg C): 190.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.71E-009 (Modified Grain method) Subcooled liquid VP: 1.45E-007 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): 0.05273 log Kow used: 5.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.021771 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.24E-010 atm-m3/mole Group Method: 4.99E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.478E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.82 (KowWin est) Log Kaw used: -8.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.858 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1772 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6944 (weeks-months) Biowin4 (Primary Survey Model) : 3.8083 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4929 Biowin6 (MITI Non-Linear Model): 0.3314 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1082 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): 1.93E-005 Pa (1.45E-007 mm Hg) Log Koa (Koawin est ): 13.858 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.155 Octanol/air (Koa) model: 17.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.849 Mackay model : 0.925 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.3965 E-12 cm3/molecule-sec Half-Life = 0.148 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.773 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.887 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.666E+004 Log Koc: 4.426 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.317E-002 L/mol-sec Kb Half-Life at pH 8: 150.863 days Kb Half-Life at pH 7: 4.130 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.941 (BCF = 873.5) log Kow used: 5.82 (estimated) Volatilization from Water: Henry LC: 4.99E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.246E+007 hours (9.359E+005 days) Half-Life from Model Lake : 2.45E+008 hours (1.021E+007 days) Removal In Wastewater Treatment: Total removal: 91.21 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.45 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 0.00182 3.54 1000 Water 3.95 900 1000 Soil 51.6 1.8e+003 1000 Sediment 44.4 8.1e+003 0 Persistence Time: 3.13e+003 hr
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