This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Num: 004525-33-1
SMILES : O=C(OC(=O)OC)OC
CHEM : Dicarbonic acid, dimethyl ester
MOL FOR: C4 H6 O5
MOL WT : 134.09
------------------------------ 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) = -0.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 171.45 (Adapted Stein & Brown method)
Melting Pt (deg C): -71.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.46 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 194 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.771e+005
log Kow used: -0.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.9517e+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 : 4.46E-004 atm-m3/mole (4.52E+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: 5.399E-007 atm-m3/mole (5.471E-002 Pa-m3/mole)
VP: 1.46 mm Hg (source: MPBPVP)
WS: 4.77E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.86 (KowWin est)
Log Kaw used: -1.739 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 0.879
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6837
Biowin2 (Non-Linear Model) : 0.7511
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9029 (weeks )
Biowin4 (Primary Survey Model) : 3.6543 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3140
Biowin6 (MITI Non-Linear Model): 0.2131
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6769
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): 176 Pa (1.32 mm Hg)
Log Koa (Koawin est ): 0.879
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.7E-008
Octanol/air (Koa) model: 1.86E-012
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.16E-007
Mackay model : 1.36E-006
Octanol/air (Koa) model: 1.49E-010
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.4352 E-12 cm3/molecule-sec
Half-Life = 24.577 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.9E-007 (Junge-Pankow, Mackay avg)
1.49E-010 (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 : 0.9791 L/kg (Kow method)
Log Koc: -0.009 (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) = -1.6539 days (HL = 0.02219 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.046 (BCF = 0.9)
Log BAF Arnot-Gobas method (upper trophic) = -0.046 (BAF = 0.9)
log Kow used: -0.86 (estimated)
Volatilization from Water:
Henry LC: 0.000446 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.702 hours
Half-Life from Model Lake : 126.6 hours (5.274 days)
Removal In Wastewater Treatment:
Total removal: 18.18 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 1.50 percent
Total to Air: 16.60 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 33.1 590 1000
Water 43.4 360 1000
Soil 23.4 720 1000
Sediment 0.0812 3.24e+003 0
Persistence Time: 192 hr