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CAS Number: 529-68-0
SMILES : CCOC(=O)c1c(OC(=O)C)cccc1
CHEM :
MOL FOR: C11 H12 O4
MOL WT : 208.22
------------------------------ 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) = 1.92
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 265.93 (Adapted Stein & Brown method)
Melting Pt (deg C): -12.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0115 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.54 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 917
log Kow used: 1.92 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1742.4 mg/L
ECOSAR Class Program (ECOSAR v1.11):
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: 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: 3.436E-006 atm-m3/mole (3.481E-001 Pa-m3/mole)
VP: 0.0115 mm Hg (source: MPBPVP)
WS: 917 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.92 (KowWin est)
Log Kaw used: -4.645 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.565
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9968
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0195 (weeks )
Biowin4 (Primary Survey Model) : 4.0053 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8633
Biowin6 (MITI Non-Linear Model): 0.9134
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6649
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): 1.56 Pa (0.0117 mm Hg)
Log Koa (Koawin est ): 6.565
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.92E-006
Octanol/air (Koa) model: 9.02E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.95E-005
Mackay model : 0.000154
Octanol/air (Koa) model: 7.21E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.3539 E-12 cm3/molecule-sec
Half-Life = 4.544 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 54.527 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000112 (Junge-Pankow, Mackay avg)
7.21E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 53.91 L/kg (MCI method)
Log Koc: 1.732 (MCI method)
Koc : 71.77 L/kg (Kow method)
Log Koc: 1.856 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.344E+000 L/mol-sec
Kb Half-Life at pH 8: 5.970 days
Kb Half-Life at pH 7: 59.704 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.931 (BCF = 8.536 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8510 days (HL = 0.01409 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.473 (BCF = 2.975)
Log BAF Arnot-Gobas method (upper trophic) = 0.473 (BAF = 2.975)
log Kow used: 1.92 (estimated)
Volatilization from Water:
Henry LC: 5.54E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1526 hours (63.6 days)
Half-Life from Model Lake : 1.677E+004 hours (698.9 days)
Removal In Wastewater Treatment:
Total removal: 2.21 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.08 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 3.16 109 1000
Water 27.3 360 1000
Soil 69.5 720 1000
Sediment 0.11 3.24e+003 0
Persistence Time: 504 hr