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CAS Number: 107-21-1
SMILES : OCCO
CHEM : 1,2-Ethanediol
MOL FOR: C2 H6 O2
MOL WT : 62.07
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = -1.20
Log Kow (Exper. database match) = -1.36
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 153.53 (Adapted Stein & Brown method)
Melting Pt (deg C): -31.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0609 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 8.12 (Mean VP of Antoine & Grain methods)
MP (exp database): -13 deg C
BP (exp database): 197.3 deg C
VP (exp database): 9.20E-02 mm Hg (1.23E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -1.36 (expkow database)
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 : 1.31E-007 atm-m3/mole (1.32E-002 Pa-m3/mole)
Group Method: 5.60E-011 atm-m3/mole (5.68E-006 Pa-m3/mole)
Exper Database: 6.00E-08 atm-m3/mole (6.08E-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: 4.974E-009 atm-m3/mole (5.040E-004 Pa-m3/mole)
VP: 0.0609 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: -1.36 (exp database)
Log Kaw used: -5.610 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.250
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0355
Biowin2 (Non-Linear Model) : 0.9874
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3819 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0171 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9486
Biowin6 (MITI Non-Linear Model): 0.9734
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1536
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): 12.3 Pa (0.092 mm Hg)
Log Koa (Koawin est ): 4.250
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.45E-007
Octanol/air (Koa) model: 4.37E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.83E-006
Mackay model : 1.96E-005
Octanol/air (Koa) model: 3.49E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.3217 E-12 cm3/molecule-sec
Half-Life = 1.285 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.424 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.42E-005 (Junge-Pankow, Mackay avg)
3.49E-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 : 0.2239 L/kg (Kow method)
Log Koc: -0.650 (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) = -2.1890 days (HL = 0.006472 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.894)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.894)
log Kow used: -1.36 (expkow database)
Volatilization from Water:
Henry LC: 6E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 7689 hours (320.4 days)
Half-Life from Model Lake : 8.394E+004 hours (3498 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 1.44 33.3 1000
Water 36.1 208 1000
Soil 62.4 416 1000
Sediment 0.0638 1.87e+003 0
Persistence Time: 328 hr