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CAS Num: 000327-62-8
SMILES : OC(=O)CC
CHEM :
MOL FOR: C3 H6 O2
MOL WT : 74.08
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.58
Log Kow (Exper. database match) = 0.33
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 145.02 (Adapted Stein & Brown method)
Melting Pt (deg C): -8.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.04 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 806 (Mean VP of Antoine & Grain methods)
MP (exp database): -20.7 deg C
BP (exp database): 141.1 deg C
VP (exp database): 3.53E+00 mm Hg (4.71E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.736e+005
log Kow used: 0.33 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
Exper. Ref: US EPA (1981)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.7632e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.27E-007 atm-m3/mole (7.37E-002 Pa-m3/mole)
Group Method: 4.15E-007 atm-m3/mole (4.21E-002 Pa-m3/mole)
Exper Database: 4.45E-07 atm-m3/mole (4.51E-002 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.391E-006 atm-m3/mole (3.436E-001 Pa-m3/mole)
VP: 6.04 mm Hg (source: MPBPVP)
WS: 1.74E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.33 (exp database)
Log Kaw used: -4.740 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.070
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7850
Biowin2 (Non-Linear Model) : 0.9309
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4001 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1264 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7227
Biowin6 (MITI Non-Linear Model): 0.8777
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9693
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): 471 Pa (3.53 mm Hg)
Log Koa (Koawin est ): 5.070
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.37E-009
Octanol/air (Koa) model: 2.88E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.3E-007
Mackay model : 5.1E-007
Octanol/air (Koa) model: 2.31E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.3878 E-12 cm3/molecule-sec
Half-Life = 7.707 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 92.487 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.7E-007 (Junge-Pankow, Mackay avg)
2.31E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.44 L/kg (MCI method)
Log Koc: 0.158 (MCI method)
Koc : 2.179 L/kg (Kow method)
Log Koc: 0.338 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9760 days (HL = 0.1057 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.032 (BCF = 1.077)
Log BAF Arnot-Gobas method (upper trophic) = 0.032 (BAF = 1.077)
log Kow used: 0.33 (expkow database)
Volatilization from Water:
Henry LC: 4.45E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1133 hours (47.22 days)
Half-Life from Model Lake : 1.244E+004 hours (518.1 days)
Removal In Wastewater Treatment:
Total removal: 1.88 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.08 210 1000
Water 37.1 208 1000
Soil 56.8 416 1000
Sediment 0.0662 1.87e+003 0
Persistence Time: 298 hr