(5-Fluoro-12-methyl-7-tetraphenyl)methyl acetate
Cc1c2ccccc2c(c3c1c4ccccc4c(c3)F)COC(=O)C
InChI=1S/C22H17FO2/c1-13-15-7-3-4-8-16(15)20(12-25-14(2)24)19-11-21(23)17-9-5-6-10-18(17)22(13)19/h3-11H,12H2,1-2H3
BWBNQGMPRXNAEL-UHFFFAOYSA-N
CSID:114222, http://www.chemspider.com/Chemical-Structure.114222.html (accessed 20:36, Jun 1, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 6.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.10 (Adapted Stein & Brown method) Melting Pt (deg C): 187.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.31E-009 (Modified Grain method) Subcooled liquid VP: 1.64E-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): 0.002288 log Kow used: 6.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0026763 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-008 atm-m3/mole Group Method: 1.51E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.327E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.36 (KowWin est) Log Kaw used: -6.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.518 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6491 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3237 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8398 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1446 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3096 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): 2.19E-005 Pa (1.64E-007 mm Hg) Log Koa (Koawin est ): 12.518 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.137 Octanol/air (Koa) model: 0.809 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.832 Mackay model : 0.916 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 102.8678 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.248 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.874 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.435E+005 Log Koc: 5.735 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.047E-001 L/mol-sec Kb Half-Life at pH 8: 19.824 days Kb Half-Life at pH 7: 198.236 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.195 (BCF = 1.565e+004) log Kow used: 6.36 (estimated) Volatilization from Water: Henry LC: 1.51E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.069E+005 hours (2.945E+004 days) Half-Life from Model Lake : 7.712E+006 hours (3.213E+005 days) Removal In Wastewater Treatment: Total removal: 93.21 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.43 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 0.00551 2.5 1000 Water 1.01 4.32e+003 1000 Soil 50.3 8.64e+003 1000 Sediment 48.7 3.89e+004 0 Persistence Time: 1.16e+004 hr
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