butan-2-one C4H7O structure – Flashcards

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 0.26
 Log Kow (Exper. database match) = 0.29
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 70.36 (Adapted Stein & Brown method)
 Melting Pt (deg C): -80.48 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 98.5 (Mean VP of Antoine & Grain methods)
 MP (exp database): -86.6 deg C
 BP (exp database): 79.5 deg C
 VP (exp database): 9.06E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 7.61e+004
 log Kow used: 0.29 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2.23e+005 mg/L (25 deg C)
 Exper. Ref: TAFT,RW ET AL. (1985)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 96451 mg/L
 Wat Sol (Exper. database match) = 223000.00
 Exper. Ref: TAFT,RW ET AL. (1985)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.58E-005 atm-m3/mole
 Group Method: 5.60E-005 atm-m3/mole
 Exper Database: 5.69E-05 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.228E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.29 (exp database)
 Log Kaw used: -2.633 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 2.923
 Log Koa (experimental database): 2.710

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7200
 Biowin2 (Non-Linear Model) : 0.8223
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0173 (weeks )
 Biowin4 (Primary Survey Model) : 3.7215 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6656
 Biowin6 (MITI Non-Linear Model): 0.8514
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3110
 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): 1.21E+004 Pa (90.6 mm Hg)
 Log Koa (Exp database): 2.710
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.48E-010 
 Octanol/air (Koa) model: 1.26E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.97E-009 
 Mackay model : 1.99E-008 
 Octanol/air (Koa) model: 1.01E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.3329 E-12 cm3/molecule-sec
 Half-Life = 8.025 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 96.295 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.44E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.827
 Log Koc: 0.583 

 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: 0.29 (expkow database)

 Volatilization from Water:
 Henry LC: 5.69E-005 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 9.604 hours
 Half-Life from Model Lake : 176 hours (7.332 days)

 Removal In Wastewater Treatment:
 Total removal: 4.75 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.72 percent
 Total to Air: 2.95 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 12.6 223 1000 
 Water 44.4 360 1000 
 Soil 43 720 1000 
 Sediment 0.0827 3.24e+003 0 
 Persistence Time: 298 hr