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CAS Num: 001609-47-8
SMILES : O=C(OC(=O)OCC)OCC
CHEM : Dicarbonic acid, diethyl ester
MOL FOR: C6 H10 O5
MOL WT : 162.14
------------------------------ 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) = 0.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 211.98 (Adapted Stein & Brown method)
Melting Pt (deg C): -48.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.197 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 26.3 (Mean VP of Antoine & Grain methods)
MP (exp database): < 25 deg C
BP (exp database): 93.5 @ 18 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.225e+004
log Kow used: 0.13 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 30098 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.87E-004 atm-m3/mole (7.97E+001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 8.044E-007 atm-m3/mole (8.150E-002 Pa-m3/mole)
VP: 0.197 mm Hg (source: MPBPVP)
WS: 5.23E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.13 (KowWin est)
Log Kaw used: -1.492 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 1.622
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6704
Biowin2 (Non-Linear Model) : 0.6696
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8409 (weeks )
Biowin4 (Primary Survey Model) : 3.6138 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3294
Biowin6 (MITI Non-Linear Model): 0.2214
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7289
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): 24.3 Pa (0.182 mm Hg)
Log Koa (Koawin est ): 1.622
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.24E-007
Octanol/air (Koa) model: 1.03E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.47E-006
Mackay model : 9.89E-006
Octanol/air (Koa) model: 8.22E-010
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.3234 E-12 cm3/molecule-sec
Half-Life = 3.218 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 38.621 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
7.18E-006 (Junge-Pankow, Mackay avg)
8.22E-010 (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 : 3.455 L/kg (Kow method)
Log Koc: 0.538 (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) = -1.3756 days (HL = 0.04211 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.008 (BCF = 0.9822)
Log BAF Arnot-Gobas method (upper trophic) = -0.008 (BAF = 0.9822)
log Kow used: 0.13 (estimated)
Volatilization from Water:
Henry LC: 0.000787 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.247 hours
Half-Life from Model Lake : 131.3 hours (5.47 days)
Removal In Wastewater Treatment:
Total removal: 26.45 percent
Total biodegradation: 0.07 percent
Total sludge adsorption: 1.38 percent
Total to Air: 25.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 24.6 77.2 1000
Water 46.8 360 1000
Soil 28.5 720 1000
Sediment 0.105 3.24e+003 0
Persistence Time: 159 hr