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CAS Number: 110-71-4
SMILES : O(CCOC)C
CHEM : Ethane, 1,2-dimethoxy-
MOL FOR: C4 H10 O2
MOL WT : 90.12
------------------------------ 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) = -0.21
Log Kow (Exper. database match) = -0.21
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 73.48 (Adapted Stein & Brown method)
Melting Pt (deg C): -82.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 79.2 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.06E+004 (Mean VP of Antoine & Grain methods)
MP (exp database): -58 deg C
BP (exp database): 85 deg C
VP (exp database): 4.80E+01 mm Hg (6.40E+003 Pa) at 20 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.88e+005
log Kow used: -0.21 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
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 : 1.34E-005 atm-m3/mole (1.36E+000 Pa-m3/mole)
Group Method: 1.07E-006 atm-m3/mole (1.08E-001 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: 4.995E-005 atm-m3/mole (5.062E+000 Pa-m3/mole)
VP: 79.2 mm Hg (source: MPBPVP)
WS: 1.88E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.21 (exp database)
Log Kaw used: -3.261 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.051
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0099
Biowin2 (Non-Linear Model) : 0.0059
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9827 (weeks )
Biowin4 (Primary Survey Model) : 3.6982 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5466
Biowin6 (MITI Non-Linear Model): 0.6474
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2144
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): 6.4E+003 Pa (48 mm Hg)
Log Koa (Koawin est ): 3.051
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.69E-010
Octanol/air (Koa) model: 2.76E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.69E-008
Mackay model : 3.75E-008
Octanol/air (Koa) model: 2.21E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.6748 E-12 cm3/molecule-sec
Half-Life = 0.682 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.188 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.72E-008 (Junge-Pankow, Mackay avg)
2.21E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.376 L/kg (MCI method)
Log Koc: 0.376 (MCI method)
Koc : 4.244 L/kg (Kow method)
Log Koc: 0.628 (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) = -1.3406 days (HL = 0.04564 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.029 (BCF = 0.9355)
Log BAF Arnot-Gobas method (upper trophic) = -0.029 (BAF = 0.9355)
log Kow used: -0.21 (expkow database)
Volatilization from Water:
Henry LC: 1.07E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 520.4 hours (21.68 days)
Half-Life from Model Lake : 5757 hours (239.9 days)
Removal In Wastewater Treatment:
Total removal: 1.91 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.06 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.18 9.37 1000
Water 45.2 360 1000
Soil 53.6 720 1000
Sediment 0.0871 3.24e+003 0
Persistence Time: 354 hr