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CAS Num: 000112-27-6
SMILES : O(CCOCCO)CCO
CHEM : Ethanol, 2,2 -[1,2-ethanediylbis(oxy)]bis-
MOL FOR: C6 H14 O4
MOL WT : 150.18
------------------------------ 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) = -1.75
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 270.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 47.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000199 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0265 (Modified Grain method)
MP (exp database): -7 deg C
BP (exp database): 285 deg C
VP (exp database): 1.32E-03 mm Hg (1.76E-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: -1.75 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L ( 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 : 3.16E-011 atm-m3/mole (3.20E-006 Pa-m3/mole)
Group Method: 2.56E-016 atm-m3/mole (2.60E-011 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: 3.932E-011 atm-m3/mole (3.984E-006 Pa-m3/mole)
VP: 0.000199 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: -1.75 (KowWin est)
Log Kaw used: -8.889 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.139
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2988
Biowin2 (Non-Linear Model) : 0.0230
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1699 (weeks )
Biowin4 (Primary Survey Model) : 3.8705 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8871
Biowin6 (MITI Non-Linear Model): 0.9283
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7430
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): 0.176 Pa (0.00132 mm Hg)
Log Koa (Koawin est ): 7.139
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.7E-005
Octanol/air (Koa) model: 3.38E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000615
Mackay model : 0.00136
Octanol/air (Koa) model: 0.00027
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 36.3529 E-12 cm3/molecule-sec
Half-Life = 0.294 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.531 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000989 (Junge-Pankow, Mackay avg)
0.00027 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 0.08975 L/kg (Kow method)
Log Koc: -1.047 (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) = -2.4840 days (HL = 0.003281 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8933)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8933)
log Kow used: -1.75 (estimated)
Volatilization from Water:
Henry LC: 3.16E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.271E+007 hours (9.461E+005 days)
Half-Life from Model Lake : 2.477E+008 hours (1.032E+007 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 0.000675 7.06 1000
Water 30.6 360 1000
Soil 69.4 720 1000
Sediment 0.0688 3.24e+003 0
Persistence Time: 640 hr