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CAS Number: 617-57-2
SMILES : OC(C)C(=O)OC(C)C(=O)O
CHEM :
MOL FOR: C6 H10 O5
MOL WT : 162.14
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -1.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 286.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 74.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000326 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0435 (Modified Grain method)
MP (exp database): < 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -1.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.54E-009 atm-m3/mole (2.57E-004 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: 6.955E-011 atm-m3/mole (7.047E-006 Pa-m3/mole)
VP: 0.000326 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.00 (KowWin est)
Log Kaw used: -6.984 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.984
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0760
Biowin2 (Non-Linear Model) : 0.9986
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5056 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3578 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8153
Biowin6 (MITI Non-Linear Model): 0.9063
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8366
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): 0.0435 Pa (0.000326 mm Hg)
Log Koa (Koawin est ): 5.984
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.9E-005
Octanol/air (Koa) model: 2.37E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00249
Mackay model : 0.00549
Octanol/air (Koa) model: 1.89E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.4275 E-12 cm3/molecule-sec
Half-Life = 1.971 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.649 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00399 (Junge-Pankow, Mackay avg)
1.89E-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 : 0.1335 L/kg (Kow method)
Log Koc: -0.874 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.398E-001 L/mol-sec
Kb Half-Life at pH 8: 9.552 days
Kb Half-Life at pH 7: 95.517 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.5949 days (HL = 0.002541 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8949)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8949)
log Kow used: -1.00 (estimated)
Volatilization from Water:
Henry LC: 2.54E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.935E+005 hours (1.223E+004 days)
Half-Life from Model Lake : 3.202E+006 hours (1.334E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 0.0823 47.3 1000
Water 28.2 208 1000
Soil 71.6 416 1000
Sediment 0.0595 1.87e+003 0
Persistence Time: 411 hr