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CAS Num: 000534-15-6
SMILES : O(C(OC)C)C
CHEM : Ethane, 1,1-dimethoxy-
MOL FOR: C4 H10 O2
MOL WT : 90.12
------------------------------ 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) = 0.22
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 58.24 (Adapted Stein & Brown method)
Melting Pt (deg C): -94.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 177 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.36E+004 (Mean VP of Antoine & Grain methods)
MP (exp database): -113.2 deg C
BP (exp database): 64.5 deg C
VP (exp database): 1.71E+02 mm Hg (2.28E+004 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8.027e+004
log Kow used: 0.22 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
Exper. Ref: MERCK INDEX (1989)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.276e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.71E-005 atm-m3/mole (6.80E+000 Pa-m3/mole)
Group Method: 5.48E-005 atm-m3/mole (5.55E+000 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: 2.615E-004 atm-m3/mole (2.649E+001 Pa-m3/mole)
VP: 177 mm Hg (source: MPBPVP)
WS: 8.03E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.22 (KowWin est)
Log Kaw used: -2.562 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.782
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) : 0.3975
Biowin6 (MITI Non-Linear Model): 0.4178
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0830
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.28E+004 Pa (171 mm Hg)
Log Koa (Koawin est ): 2.782
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.32E-010
Octanol/air (Koa) model: 1.49E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.75E-009
Mackay model : 1.05E-008
Octanol/air (Koa) model: 1.19E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.9269 E-12 cm3/molecule-sec
Half-Life = 1.198 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.378 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
7.64E-009 (Junge-Pankow, Mackay avg)
1.19E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.091 L/kg (MCI method)
Log Koc: 0.320 (MCI method)
Koc : 7.338 L/kg (Kow method)
Log Koc: 0.866 (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) = -1.2021 days (HL = 0.06279 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.009 (BCF = 1.02)
Log BAF Arnot-Gobas method (upper trophic) = 0.009 (BAF = 1.02)
log Kow used: 0.22 (estimated)
Volatilization from Water:
Henry LC: 6.71E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.252 hours
Half-Life from Model Lake : 180.5 hours (7.522 days)
Removal In Wastewater Treatment:
Total removal: 5.22 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.71 percent
Total to Air: 3.42 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.61 28.9 1000
Water 46.4 360 1000
Soil 47.9 720 1000
Sediment 0.0889 3.24e+003 0
Persistence Time: 268 hr