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- 1 of 1 defined stereocentres
(2S)-(4-Formylphenoxy)(phenyl)acetate
[O-]C(=O)[C@@H](Oc1ccc(cc1)C=O)c2ccccc2
InChI=1S/C15H12O4/c16-10-11-6-8-13(9-7-11)19-14(15(17)18)12-4-2-1-3-5-12/h1-10,14H,(H,17,18)/p-1/t14-/m0/s1
KFWOTZCJKPDGPJ-AWEZNQCLSA-M
CSID:5418028, http://www.chemspider.com/Chemical-Structure.5418028.html (accessed 19:16, May 16, 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) = 2.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.77 (Adapted Stein & Brown method) Melting Pt (deg C): 153.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.24E-007 (Modified Grain method) Subcooled liquid VP: 4.54E-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): 279 log Kow used: 2.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 330.92 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.38E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.707E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.68 (KowWin est) Log Kaw used: -9.860 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.540 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2429 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9837 (weeks ) Biowin4 (Primary Survey Model) : 4.1422 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8018 Biowin6 (MITI Non-Linear Model): 0.8419 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7158 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): 0.000605 Pa (4.54E-006 mm Hg) Log Koa (Koawin est ): 12.540 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00496 Octanol/air (Koa) model: 0.851 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.152 Mackay model : 0.284 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.9809 E-12 cm3/molecule-sec Half-Life = 0.282 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.379 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.218 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 83.63 Log Koc: 1.922 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: 2.68 (estimated) Volatilization from Water: Henry LC: 3.38E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.773E+008 hours (1.155E+007 days) Half-Life from Model Lake : 3.025E+009 hours (1.26E+008 days) Removal In Wastewater Treatment: Total removal: 3.73 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.62 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 7.36e-005 6.76 1000 Water 17.8 360 1000 Soil 82 720 1000 Sediment 0.168 3.24e+003 0 Persistence Time: 763 hr
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