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CAS Number: 17114-82-8
SMILES : COc1ccc(cc1)C(=O)OCC(=O)(O([Na]))
CHEM :
MOL FOR: C10 H9 O5 Na1
MOL WT : 232.17
------------------------------ 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) = -2.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 521.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 214.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.59E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.01E-008 (Modified Grain method)
Subcooled liquid VP: 7.97E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.06E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -2.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6422 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.09E-010 atm-m3/mole (1.10E-005 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: 2.319E-017 atm-m3/mole (2.349E-012 Pa-m3/mole)
VP: 7.59E-011 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: -2.65 (KowWin est)
Log Kaw used: -8.351 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.701
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0263
Biowin2 (Non-Linear Model) : 0.9991
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1814 (weeks )
Biowin4 (Primary Survey Model) : 4.2361 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8897
Biowin6 (MITI Non-Linear Model): 0.9081
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9374
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): 1.06E-006 Pa (7.97E-009 mm Hg)
Log Koa (Koawin est ): 5.701
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.82
Octanol/air (Koa) model: 1.23E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.99
Mackay model : 0.996
Octanol/air (Koa) model: 9.86E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.2444 E-12 cm3/molecule-sec
Half-Life = 1.297 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.568 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.993 (Junge-Pankow, Mackay avg)
9.86E-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 : 0.04789 L/kg (Kow method)
Log Koc: -1.320 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.661E+002 L/mol-sec
Kb Half-Life at pH 8: 43.406 minutes
Kb Half-Life at pH 7: 7.234 hours
(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) = -1.6977 days (HL = 0.02006 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.186 (BCF = 1.535)
Log BAF Arnot-Gobas method (upper trophic) = 0.186 (BAF = 1.535)
log Kow used: 1.16 (estimated)
Volatilization from Water:
Henry LC: 1.09E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.184E+006 hours (3.41E+005 days)
Half-Life from Model Lake : 8.929E+007 hours (3.72E+006 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 0.272 31.1 1000
Water 31.3 360 1000
Soil 68.3 720 1000
Sediment 0.0706 3.24e+003 0
Persistence Time: 602 hr