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4-Chloro-2-methylphenyl 3-[4-(2-methyl-2-propanyl)phenyl]propanoate
Cc1cc(ccc1OC(=O)CCc2ccc(cc2)C(C)(C)C)Cl
InChI=1S/C20H23ClO2/c1-14-13-17(21)10-11-18(14)23-19(22)12-7-15-5-8-16(9-6-15)20(2,3)4/h5-6,8-11,13H,7,12H2,1-4H3
XYNIUVYNWCHVKW-UHFFFAOYSA-N
CSID:12170293, http://www.chemspider.com/Chemical-Structure.12170293.html (accessed 14:32, May 20, 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) = 6.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 396.74 (Adapted Stein & Brown method) Melting Pt (deg C): 140.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.84E-007 (Modified Grain method) Subcooled liquid VP: 9.97E-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): 0.01054 log Kow used: 6.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0074048 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.47E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.825E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.89 (KowWin est) Log Kaw used: -3.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.111 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5072 Biowin2 (Non-Linear Model) : 0.4515 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0398 (months ) Biowin4 (Primary Survey Model) : 3.1435 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2393 Biowin6 (MITI Non-Linear Model): 0.0527 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1029 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): 0.00133 Pa (9.97E-006 mm Hg) Log Koa (Koawin est ): 10.111 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00226 Octanol/air (Koa) model: 0.00317 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0754 Mackay model : 0.153 Octanol/air (Koa) model: 0.202 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.5854 E-12 cm3/molecule-sec Half-Life = 1.010 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.125 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.114 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.077E+005 Log Koc: 5.032 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.734E+000 L/mol-sec Kb Half-Life at pH 8: 4.626 days Kb Half-Life at pH 7: 46.258 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.605 (BCF = 4.03e+004) log Kow used: 6.89 (estimated) Volatilization from Water: Henry LC: 1.47E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 74.3 hours (3.096 days) Half-Life from Model Lake : 963.1 hours (40.13 days) Removal In Wastewater Treatment: Total removal: 93.79 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.01 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 0.173 24.2 1000 Water 1.61 1.44e+003 1000 Soil 31.6 2.88e+003 1000 Sediment 66.6 1.3e+004 0 Persistence Time: 4.64e+003 hr
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