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CAS Num: 000110-80-5
SMILES : O(CCO)CC
CHEM : Ethanol, 2-ethoxy-
MOL FOR: C4 H10 O2
MOL WT : 90.12
------------------------------ 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) = -0.42
Log Kow (Exper. database match) = -0.32
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 137.83 (Adapted Stein & Brown method)
Melting Pt (deg C): -44.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.1 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 414 (Mean VP of Antoine & Grain methods)
MP (exp database): -70 deg C
BP (exp database): 135 deg C
VP (exp database): 5.31E+00 mm Hg (7.08E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.551e+005
log Kow used: -0.32 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L ( deg C)
Exper. Ref: DOW CHEMICAL COMPANY (1981)
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 : 5.56E-008 atm-m3/mole (5.63E-003 Pa-m3/mole)
Group Method: 1.04E-008 atm-m3/mole (1.06E-003 Pa-m3/mole)
Exper Database: 4.70E-07 atm-m3/mole (4.76E-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: 4.868E-007 atm-m3/mole (4.933E-002 Pa-m3/mole)
VP: 3.1 mm Hg (source: MPBPVP)
WS: 7.55E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.32 (exp database)
Log Kaw used: -4.716 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.396
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5160
Biowin2 (Non-Linear Model) : 0.3583
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1513 (weeks )
Biowin4 (Primary Survey Model) : 3.8374 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7553
Biowin6 (MITI Non-Linear Model): 0.8937
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7100
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): 708 Pa (5.31 mm Hg)
Log Koa (Koawin est ): 4.396
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.24E-009
Octanol/air (Koa) model: 6.11E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.53E-007
Mackay model : 3.39E-007
Octanol/air (Koa) model: 4.89E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.3421 E-12 cm3/molecule-sec
Half-Life = 0.617 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.401 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.46E-007 (Junge-Pankow, Mackay avg)
4.89E-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 : 1.762 L/kg (Kow method)
Log Koc: 0.246 (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) = -1.6337 days (HL = 0.02325 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.037 (BCF = 0.9176)
Log BAF Arnot-Gobas method (upper trophic) = -0.037 (BAF = 0.9176)
log Kow used: -0.32 (expkow database)
Volatilization from Water:
Henry LC: 4.7E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1184 hours (49.31 days)
Half-Life from Model Lake : 1.299E+004 hours (541.3 days)
Removal In Wastewater Treatment:
Total removal: 1.87 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 1.7 16.7 1000
Water 45.4 360 1000
Soil 52.8 720 1000
Sediment 0.0849 3.24e+003 0
Persistence Time: 368 hr