1-(4-Methoxyphenyl)ethanone
CC(=O)c1ccc(cc1)OC
InChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3
NTPLXRHDUXRPNE-UHFFFAOYSA-N
CSID:13835344, http://www.chemspider.com/Chemical-Structure.13835344.html (accessed 12:58, Oct 2, 2023)
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) = 1.75 Log Kow (Exper. database match) = 1.74 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 229.45 (Adapted Stein & Brown method) Melting Pt (deg C): 24.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0133 (Modified Grain method) MP (exp database): 38.5 deg C BP (exp database): 258 deg C VP (exp database): 6.44E-03 mm Hg at 25 deg C Subcooled liquid VP: 0.00876 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2474 log Kow used: 1.74 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3616.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.80E-007 atm-m3/mole Group Method: 8.88E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.062E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.74 (exp database) Log Kaw used: -4.625 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.365 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8148 Biowin2 (Non-Linear Model) : 0.9353 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7867 (weeks ) Biowin4 (Primary Survey Model) : 3.6860 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6120 Biowin6 (MITI Non-Linear Model): 0.7039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0813 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): 1.17 Pa (0.00876 mm Hg) Log Koa (Koawin est ): 6.365 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.57E-006 Octanol/air (Koa) model: 5.69E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.28E-005 Mackay model : 0.000205 Octanol/air (Koa) model: 4.55E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.5345 E-12 cm3/molecule-sec Half-Life = 0.521 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.251 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000149 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 32.88 Log Koc: 1.517 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 = -0.200 (BCF = 0.6307) log Kow used: 1.74 (expkow database) Volatilization from Water: Henry LC: 8.88E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 82.05 hours (3.419 days) Half-Life from Model Lake : 997.8 hours (41.58 days) Removal In Wastewater Treatment: Total removal: 2.55 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 percent Total to Air: 0.50 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.44 12.5 1000 Water 35 360 1000 Soil 63.4 720 1000 Sediment 0.0972 3.24e+003 0 Persistence Time: 388 hr
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