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CAS Num: 000111-55-7
SMILES : O=C(OCCOC(=O)C)C
CHEM : 1,2-Ethanediol, diacetate
MOL FOR: C6 H10 O4
MOL WT : 146.14
------------------------------ 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) = 0.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 144.16 (Adapted Stein & Brown method)
Melting Pt (deg C): -95.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.592 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 79 (Mean VP of Antoine & Grain methods)
MP (exp database): -31 deg C
BP (exp database): 190 deg C
VP (exp database): 7.74E-02 mm Hg (1.03E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.558e+004
log Kow used: 0.40 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1.78e+005 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 70618 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.54E-007 atm-m3/mole (5.62E-002 Pa-m3/mole)
Group Method: 5.87E-008 atm-m3/mole (5.95E-003 Pa-m3/mole)
Exper Database: 8.40E-08 atm-m3/mole (8.51E-003 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: 3.199E-006 atm-m3/mole (3.242E-001 Pa-m3/mole)
VP: 0.592 mm Hg (source: MPBPVP)
WS: 3.56E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.40 (KowWin est)
Log Kaw used: -5.464 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.864
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0263
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1566 (weeks )
Biowin4 (Primary Survey Model) : 4.0948 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0645
Biowin6 (MITI Non-Linear Model): 0.9836
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0726
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): 10.3 Pa (0.0774 mm Hg)
Log Koa (Koawin est ): 5.864
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.91E-007
Octanol/air (Koa) model: 1.79E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.05E-005
Mackay model : 2.33E-005
Octanol/air (Koa) model: 1.44E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.7605 E-12 cm3/molecule-sec
Half-Life = 2.844 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 34.131 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.69E-005 (Junge-Pankow, Mackay avg)
1.44E-005 (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 : 10.36 L/kg (Kow method)
Log Koc: 1.015 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.264E-001 L/mol-sec
Kb Half-Life at pH 8: 15.239 days
Kb Half-Life at pH 7: 152.388 days
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = -2.7699 days (HL = 0.001699 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.026 (BCF = 0.9413)
Log BAF Arnot-Gobas method (upper trophic) = -0.026 (BAF = 0.9413)
log Kow used: 0.40 (estimated)
Volatilization from Water:
Henry LC: 8.4E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 8427 hours (351.1 days)
Half-Life from Model Lake : 9.203E+004 hours (3835 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.28 68.3 1000
Water 33 360 1000
Soil 65.6 720 1000
Sediment 0.0743 3.24e+003 0
Persistence Time: 539 hr