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CAS Num: 000111-90-0
SMILES : O(CCOCC)CCO
CHEM : Ethanol, 2-(2-ethoxyethoxy)-
MOL FOR: C6 H14 O3
MOL WT : 134.18
------------------------------ 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) = -0.69
Log Kow (Exper. database match) = -0.54
Exper. Ref: FUNASAKI,N ET AL. (1984)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 202.21 (Adapted Stein & Brown method)
Melting Pt (deg C): -3.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0938 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 12.5 (Mean VP of Antoine & Grain methods)
MP (exp database): -76 deg C
BP (exp database): 196 deg C
VP (exp database): 1.26E-01 mm Hg (1.68E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8.28e+005
log Kow used: -0.54 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (20 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 : 8.63E-010 atm-m3/mole (8.75E-005 Pa-m3/mole)
Group Method: 2.23E-011 atm-m3/mole (2.26E-006 Pa-m3/mole)
Exper Database: 2.23E-08 atm-m3/mole (2.26E-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: 2.000E-008 atm-m3/mole (2.027E-003 Pa-m3/mole)
VP: 0.0938 mm Hg (source: MPBPVP)
WS: 8.28E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.54 (exp database)
Log Kaw used: -6.040 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.500
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1477
Biowin2 (Non-Linear Model) : 0.0096
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0453 (weeks )
Biowin4 (Primary Survey Model) : 3.7641 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7245
Biowin6 (MITI Non-Linear Model): 0.8333
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5047
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): 16.8 Pa (0.126 mm Hg)
Log Koa (Koawin est ): 5.500
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.79E-007
Octanol/air (Koa) model: 7.76E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.45E-006
Mackay model : 1.43E-005
Octanol/air (Koa) model: 6.21E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 31.3577 E-12 cm3/molecule-sec
Half-Life = 0.341 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.093 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.04E-005 (Junge-Pankow, Mackay avg)
6.21E-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 : 1.081 L/kg (Kow method)
Log Koc: 0.034 (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) = -1.7891 days (HL = 0.01625 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.043 (BCF = 0.9051)
Log BAF Arnot-Gobas method (upper trophic) = -0.043 (BAF = 0.9051)
log Kow used: -0.54 (expkow database)
Volatilization from Water:
Henry LC: 2.23E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 3.041E+004 hours (1267 days)
Half-Life from Model Lake : 3.319E+005 hours (1.383E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.279 4.49 1000
Water 41.8 360 1000
Soil 57.8 720 1000
Sediment 0.0783 3.24e+003 0
Persistence Time: 447 hr