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CAS Number: 2806-84-0
SMILES : COCCC=O
CHEM :
MOL FOR: C4 H8 O2
MOL WT : 88.11
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = -0.44
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 109.88 (Adapted Stein & Brown method)
Melting Pt (deg C): -61.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 24.4 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.26E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.99e+005
log Kow used: -0.44 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.05E-006 atm-m3/mole (1.07E-001 Pa-m3/mole)
Group Method: 1.34E-007 atm-m3/mole (1.36E-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: 9.461E-006 atm-m3/mole (9.586E-001 Pa-m3/mole)
VP: 24.4 mm Hg (source: MPBPVP)
WS: 2.99E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.44 (KowWin est)
Log Kaw used: -4.367 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.927
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6429
Biowin2 (Non-Linear Model) : 0.9960
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0181 (weeks )
Biowin4 (Primary Survey Model) : 3.9075 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9621
Biowin6 (MITI Non-Linear Model): 0.9706
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6738
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): 3.07E+003 Pa (23 mm Hg)
Log Koa (Koawin est ): 3.927
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.78E-010
Octanol/air (Koa) model: 2.07E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.53E-008
Mackay model : 7.83E-008
Octanol/air (Koa) model: 1.66E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 46.2612 E-12 cm3/molecule-sec
Half-Life = 0.231 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.775 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.68E-008 (Junge-Pankow, Mackay avg)
1.66E-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 : 2.301 L/kg (Kow method)
Log Koc: 0.362 (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) = -1.3816 days (HL = 0.04153 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.038 (BCF = 0.9172)
Log BAF Arnot-Gobas method (upper trophic) = -0.038 (BAF = 0.9172)
log Kow used: -0.44 (estimated)
Volatilization from Water:
Henry LC: 1.34E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4102 hours (170.9 days)
Half-Life from Model Lake : 4.483E+004 hours (1868 days)
Removal In Wastewater Treatment:
Total removal: 1.86 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 0.616 5.55 1000
Water 45.2 360 1000
Soil 54.1 720 1000
Sediment 0.0846 3.24e+003 0
Persistence Time: 374 hr