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CAS Number: 463-57-0
SMILES : C(O)O
CHEM :
MOL FOR: C1 H4 O2
MOL WT : 48.04
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -0.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 131.16 (Adapted Stein & Brown method)
Melting Pt (deg C): -43.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.11 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 415 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.355e+005
log Kow used: -0.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.85E-008 atm-m3/mole (9.98E-003 Pa-m3/mole)
Group Method: 1.07E-008 atm-m3/mole (1.08E-003 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: 3.093E-007 atm-m3/mole (3.134E-002 Pa-m3/mole)
VP: 3.11 mm Hg (source: MPBPVP)
WS: 6.36E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.79 (KowWin est)
Log Kaw used: -5.395 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.605
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0421
Biowin2 (Non-Linear Model) : 0.9897
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4129 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0373 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9409
Biowin6 (MITI Non-Linear Model): 0.9728
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1276
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): 376 Pa (2.82 mm Hg)
Log Koa (Koawin est ): 4.605
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.98E-009
Octanol/air (Koa) model: 9.89E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.88E-007
Mackay model : 6.38E-007
Octanol/air (Koa) model: 7.91E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.7215 E-12 cm3/molecule-sec
Half-Life = 0.913 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.950 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.63E-007 (Junge-Pankow, Mackay avg)
7.91E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1 L/kg (MCI method)
Log Koc: 0.000 (MCI method)
Koc : 0.4626 L/kg (Kow method)
Log Koc: -0.335 (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 v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.0022 days (HL = 0.009949 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8979)
Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8979)
log Kow used: -0.79 (estimated)
Volatilization from Water:
Henry LC: 9.85E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4121 hours (171.7 days)
Half-Life from Model Lake : 4.501E+004 hours (1875 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.73 21.9 1000
Water 37.8 208 1000
Soil 60.4 416 1000
Sediment 0.0669 1.87e+003 0
Persistence Time: 297 hr