4-Phenyl-2-butanone
CC(=O)CCc1ccccc1
InChI=1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
AKGGYBADQZYZPD-UHFFFAOYSA-N
CSID:16422, http://www.chemspider.com/Chemical-Structure.16422.html (accessed 14:35, Apr 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) = 1.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 228.74 (Adapted Stein & Brown method) Melting Pt (deg C): 12.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0651 (Mean VP of Antoine & Grain methods) MP (exp database): -13 deg C BP (exp database): 233.5 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1625 log Kow used: 1.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 728.06 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.31E-006 atm-m3/mole Group Method: 1.17E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.813E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.96 (KowWin est) Log Kaw used: -3.663 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.623 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8666 Biowin2 (Non-Linear Model) : 0.9441 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7963 (weeks ) Biowin4 (Primary Survey Model) : 3.5481 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4242 Biowin6 (MITI Non-Linear Model): 0.5014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0099 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): 8.24 Pa (0.0618 mm Hg) Log Koa (Koawin est ): 5.623 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.64E-007 Octanol/air (Koa) model: 1.03E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.32E-005 Mackay model : 2.91E-005 Octanol/air (Koa) model: 8.24E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.4513 E-12 cm3/molecule-sec Half-Life = 1.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.580 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.11E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 153.9 Log Koc: 2.187 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 = 0.812 (BCF = 6.489) log Kow used: 1.96 (estimated) Volatilization from Water: Henry LC: 1.17E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 610.5 hours (25.44 days) Half-Life from Model Lake : 6762 hours (281.7 days) Removal In Wastewater Treatment: Total removal: 2.28 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.11 percent Total to Air: 0.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.08 27.2 1000 Water 31.3 360 1000 Soil 66.5 720 1000 Sediment 0.106 3.24e+003 0 Persistence Time: 436 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight