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CAS Number: 6309-62-2
SMILES : CCOC(=O)C(C)OCC(=O)OCC
CHEM :
MOL FOR: C9 H16 O5
MOL WT : 204.22
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 0.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 215.46 (Adapted Stein & Brown method)
Melting Pt (deg C): -53.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.165 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 22 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.417e+004
log Kow used: 0.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 76213 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.73E-007 atm-m3/mole (5.81E-002 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: 3.129E-006 atm-m3/mole (3.170E-001 Pa-m3/mole)
VP: 0.165 mm Hg (source: MPBPVP)
WS: 1.42E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.55 (KowWin est)
Log Kaw used: -4.630 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.180
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6513
Biowin2 (Non-Linear Model) : 0.9921
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0196 (weeks )
Biowin4 (Primary Survey Model) : 4.0013 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8923
Biowin6 (MITI Non-Linear Model): 0.9348
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5959
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): 20.4 Pa (0.153 mm Hg)
Log Koa (Koawin est ): 5.180
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.47E-007
Octanol/air (Koa) model: 3.72E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.31E-006
Mackay model : 1.18E-005
Octanol/air (Koa) model: 2.97E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.9254 E-12 cm3/molecule-sec
Half-Life = 1.198 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.381 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.54E-006 (Junge-Pankow, Mackay avg)
2.97E-006 (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 : 10.17 L/kg (Kow method)
Log Koc: 1.008 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.739E+000 L/mol-sec
Kb Half-Life at pH 8: 2.929 days
Kb Half-Life at pH 7: 29.292 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) = -2.8200 days (HL = 0.001514 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.018 (BCF = 0.9597)
Log BAF Arnot-Gobas method (upper trophic) = -0.018 (BAF = 0.9597)
log Kow used: 0.55 (estimated)
Volatilization from Water:
Henry LC: 5.73E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1462 hours (60.9 days)
Half-Life from Model Lake : 1.607E+004 hours (669.4 days)
Removal In Wastewater Treatment:
Total removal: 1.89 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.21 28.8 1000
Water 37.9 360 1000
Soil 59.8 720 1000
Sediment 0.0853 3.24e+003 0
Persistence Time: 410 hr