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3-Hydroxy-3,3-diphenylpropanoate
[O-]C(=O)CC(O)(c1ccccc1)c2ccccc2
InChI=1S/C15H14O3/c16-14(17)11-15(18,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,18H,11H2,(H,16,17)/p-1
WDPPERBMAUXJOJ-UHFFFAOYSA-M
CSID:5316859, http://www.chemspider.com/Chemical-Structure.5316859.html (accessed 22:49, May 21, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.99 (Adapted Stein & Brown method) Melting Pt (deg C): 147.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-008 (Modified Grain method) Subcooled liquid VP: 1.98E-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): 1807 log Kow used: 2.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1753.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.73E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.976E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.42 (KowWin est) Log Kaw used: -11.150 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.570 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7771 Biowin2 (Non-Linear Model) : 0.8896 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8603 (weeks ) Biowin4 (Primary Survey Model) : 3.7401 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3717 Biowin6 (MITI Non-Linear Model): 0.2135 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1967 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): 2.64E-005 Pa (1.98E-007 mm Hg) Log Koa (Koawin est ): 13.570 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.114 Octanol/air (Koa) model: 9.12 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.804 Mackay model : 0.901 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.9134 E-12 cm3/molecule-sec Half-Life = 0.898 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.774 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.852 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 87.1 Log Koc: 1.940 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 = 0.500 (BCF = 3.162) log Kow used: 2.42 (estimated) Volatilization from Water: Henry LC: 1.73E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.268E+009 hours (2.195E+008 days) Half-Life from Model Lake : 5.747E+010 hours (2.394E+009 days) Removal In Wastewater Treatment: Total removal: 2.89 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.79 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 1.86e-005 21.5 1000 Water 19.1 360 1000 Soil 80.7 720 1000 Sediment 0.118 3.24e+003 0 Persistence Time: 748 hr
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