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CAS Num: 000462-95-3
SMILES : O(CC)COCC
CHEM : Ethane, 1,1'- methylenebis(oxy) bis-
MOL FOR: C5 H12 O2
MOL WT : 104.15
------------------------------ 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) = 0.79
Log Kow (Exper. database match) = 0.84
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 98.03 (Adapted Stein & Brown method)
Melting Pt (deg C): -69.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 70.2 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 9.36E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -66.5 deg C
BP (exp database): 88 deg C
VP (exp database): 3.41E+01 mm Hg (4.55E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.178e+004
log Kow used: 0.84 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 7e+004 mg/L (18 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 65599 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.91E-005 atm-m3/mole (9.03E+000 Pa-m3/mole)
Group Method: 3.70E-004 atm-m3/mole (3.75E+001 Pa-m3/mole)
Exper Database: 6.68E-05 atm-m3/mole (6.77E+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: 4.417E-004 atm-m3/mole (4.475E+001 Pa-m3/mole)
VP: 70.2 mm Hg (source: MPBPVP)
WS: 2.18E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.84 (exp database)
Log Kaw used: -2.564 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.404
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0032
Biowin2 (Non-Linear Model) : 0.0048
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9517 (weeks )
Biowin4 (Primary Survey Model) : 3.6780 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5543
Biowin6 (MITI Non-Linear Model): 0.6529
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2404
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): 4.55E+003 Pa (34.1 mm Hg)
Log Koa (Koawin est ): 3.404
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.6E-010
Octanol/air (Koa) model: 6.22E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.38E-008
Mackay model : 5.28E-008
Octanol/air (Koa) model: 4.98E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.7652 E-12 cm3/molecule-sec
Half-Life = 0.678 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.141 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.83E-008 (Junge-Pankow, Mackay avg)
4.98E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.329 L/kg (MCI method)
Log Koc: 0.636 (MCI method)
Koc : 16.16 L/kg (Kow method)
Log Koc: 1.209 (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) = -1.0297 days (HL = 0.09339 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.167 (BCF = 1.468)
Log BAF Arnot-Gobas method (upper trophic) = 0.167 (BAF = 1.468)
log Kow used: 0.84 (expkow database)
Volatilization from Water:
Henry LC: 6.68E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 9.986 hours
Half-Life from Model Lake : 194.5 hours (8.105 days)
Removal In Wastewater Treatment:
Total removal: 5.23 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.73 percent
Total to Air: 3.41 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.36 15.3 1000
Water 45 360 1000
Soil 51.6 720 1000
Sediment 0.0905 3.24e+003 0
Persistence Time: 272 hr