2-Propan(18O)one C3H618O structure

C3H618O structure
Molecular Formula C3H618O
Average mass 60.079 Da
Density 0.8±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 16.0±0.3 cm3
Polarizability 6.3±0.5 10-24cm3
Surface Tension 18.8±3.0 dyne/cm
Molar Volume 75.2±3.0 cm3

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

Density: 0.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.345
Molar Refractivity: 16.0±0.3 cm3
#H bond acceptors:
#H bond donors:
#Freely Rotating Bonds:
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area:
Polarizability: 6.3±0.5 10-24cm3
Surface Tension: 18.8±3.0 dyne/cm
Molar Volume: 75.2±3.0 cm3

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

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = -0.24
 Log Kow (Exper. database match) = -0.24
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 44.80 (Adapted Stein & Brown method)
 Melting Pt (deg C): -93.58 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 249 (Mean VP of Antoine & Grain methods)
 MP (exp database): -98.3 deg C
 BP (exp database): 55.5 deg C
 VP (exp database): 2.32E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.199e+005
 log Kow used: -0.24 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
 Exper. Ref: RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.6753e+005 mg/L
 Wat Sol (Exper. database match) = 1000000.00
 Exper. Ref: RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.96E-005 atm-m3/mole
 Group Method: 3.97E-005 atm-m3/mole
 Exper Database: 3.97E-05 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 8.653E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.24 (exp database)
 Log Kaw used: -2.790 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 2.550
 Log Koa (experimental database): 2.310

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7267
 Biowin2 (Non-Linear Model) : 0.8495
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0483 (weeks )
 Biowin4 (Primary Survey Model) : 3.7417 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6579
 Biowin6 (MITI Non-Linear Model): 0.8483
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2850
 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): 3.09E+004 Pa (232 mm Hg)
 Log Koa (Exp database): 2.310
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.7E-011 
 Octanol/air (Koa) model: 5.01E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.5E-009 
 Mackay model : 7.76E-009 
 Octanol/air (Koa) model: 4.01E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.2040 E-12 cm3/molecule-sec
 Half-Life = 52.431 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.63E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.981
 Log Koc: 0.297 

 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: -0.24 (expkow database)

 Volatilization from Water:
 Henry LC: 3.97E-005 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 12.02 hours
 Half-Life from Model Lake : 195 hours (8.125 days)

 Removal In Wastewater Treatment:
 Total removal: 3.92 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.72 percent
 Total to Air: 2.11 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 13.4 1.17e+003 1000 
 Water 44.1 360 1000 
 Soil 42.5 720 1000 
 Sediment 0.0811 3.24e+003 0 
 Persistence Time: 321 hr




 

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