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CAS Num: 000111-46-6
SMILES : O(CCO)CCO
CHEM : Ethanol, 2,2 -oxybis-
MOL FOR: C4 H10 O3
MOL WT : 106.12
------------------------------ 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) = -1.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 215.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 9.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00266 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.354 (Mean VP of Antoine & Grain methods)
MP (exp database): -10.4 deg C
BP (exp database): 245.8 deg C
VP (exp database): 5.70E-03 mm Hg (7.60E-001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -1.47 (estimated)
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) = 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 : 2.03E-009 atm-m3/mole (2.06E-004 Pa-m3/mole)
Group Method: 1.20E-013 atm-m3/mole (1.21E-008 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: 3.714E-010 atm-m3/mole (3.763E-005 Pa-m3/mole)
VP: 0.00266 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.47 (KowWin est)
Log Kaw used: -7.081 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.611
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6671
Biowin2 (Non-Linear Model) : 0.5764
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2759 (days-weeks )
Biowin4 (Primary Survey Model) : 3.9438 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9178
Biowin6 (MITI Non-Linear Model): 0.9561
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9483
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): 0.76 Pa (0.0057 mm Hg)
Log Koa (Koawin est ): 5.611
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.95E-006
Octanol/air (Koa) model: 1E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000143
Mackay model : 0.000316
Octanol/air (Koa) model: 8.02E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.3373 E-12 cm3/molecule-sec
Half-Life = 0.479 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.746 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000229 (Junge-Pankow, Mackay avg)
8.02E-006 (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 : 0.1579 L/kg (Kow method)
Log Koc: -0.801 (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) = -2.3118 days (HL = 0.004877 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8937)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8937)
log Kow used: -1.47 (estimated)
Volatilization from Water:
Henry LC: 2.03E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.971E+005 hours (1.238E+004 days)
Half-Life from Model Lake : 3.241E+006 hours (1.351E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0677 8.56 1000
Water 33.9 208 1000
Soil 66 416 1000
Sediment 0.0599 1.87e+003 0
Persistence Time: 381 hr