3-Pentanone
CCC(=O)CC
InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3
FDPIMTJIUBPUKL-UHFFFAOYSA-N
CSID:7016, http://www.chemspider.com/Chemical-Structure.7016.html (accessed 16:49, Dec 3, 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) = 0.75 Log Kow (Exper. database match) = 0.99 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 95.03 (Adapted Stein & Brown method) Melting Pt (deg C): -67.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 39.9 (Mean VP of Antoine & Grain methods) MP (exp database): -39 deg C BP (exp database): 101.9 deg C VP (exp database): 3.77E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.814e+004 log Kow used: 0.99 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 4.81e+004 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 33457 mg/L Wat Sol (Exper. database match) = 48100.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.73E-005 atm-m3/mole Group Method: 7.92E-005 atm-m3/mole Exper Database: 8.88E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.493E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.99 (exp database) Log Kaw used: -2.440 (exp database) Log Koa (KOAWIN v1.10 estimate): 3.430 Log Koa (experimental database): 3.200 Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7134 Biowin2 (Non-Linear Model) : 0.7913 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9863 (weeks ) Biowin4 (Primary Survey Model) : 3.7012 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6733 Biowin6 (MITI Non-Linear Model): 0.8545 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3370 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): 5.03E+003 Pa (37.7 mm Hg) Log Koa (Exp database): 3.200 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.97E-010 Octanol/air (Koa) model: 3.89E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.16E-008 Mackay model : 4.77E-008 Octanol/air (Koa) model: 3.11E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.4618 E-12 cm3/molecule-sec Half-Life = 4.345 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 52.137 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.47E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.395 Log Koc: 0.869 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: 0.99 (expkow database) Volatilization from Water: Henry LC: 8.88E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 7.066 hours Half-Life from Model Lake : 154.9 hours (6.454 days) Removal In Wastewater Treatment: Total removal: 6.22 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.73 percent Total to Air: 4.40 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 12.3 128 1000 Water 42.3 360 1000 Soil 45.4 720 1000 Sediment 0.0845 3.24e+003 0 Persistence Time: 281 hr
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