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CAS Number: 65982-77-6
SMILES : c1ccc(cc1)C(=O)OCC(=O)c2c(cc(cc2O)O)O
CHEM :
MOL FOR: C15 H12 O6
MOL WT : 288.26
------------------------------ 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) = 2.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 458.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 193.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.57E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 2.09E-008 (Modified Grain method)
Subcooled liquid VP: 9.2E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.23E-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): 229.5
log Kow used: 2.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 27915 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.84E-014 atm-m3/mole (5.92E-009 Pa-m3/mole)
Group Method: 2.18E-020 atm-m3/mole (2.21E-015 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: 2.595E-013 atm-m3/mole (2.629E-008 Pa-m3/mole)
VP: 1.57E-010 mm Hg (source: MPBPVP)
WS: 230 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.78 (KowWin est)
Log Kaw used: -11.622 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.402
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2668
Biowin2 (Non-Linear Model) : 0.9991
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8710 (weeks )
Biowin4 (Primary Survey Model) : 3.7625 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6157
Biowin6 (MITI Non-Linear Model): 0.5546
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4344
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): 1.23E-006 Pa (9.2E-009 mm Hg)
Log Koa (Koawin est ): 14.402
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.45
Octanol/air (Koa) model: 61.9
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.989
Mackay model : 0.995
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 201.5408 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.637 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.992 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1229 L/kg (MCI method)
Log Koc: 3.090 (MCI method)
Koc : 1240 L/kg (Kow method)
Log Koc: 3.093 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.242E-001 L/mol-sec
Kb Half-Life at pH 8: 12.852 days
Kb Half-Life at pH 7: 128.523 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.918 (BCF = 8.278 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.3497 days (HL = 0.000447 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.615 (BCF = 4.119)
Log BAF Arnot-Gobas method (upper trophic) = 0.615 (BAF = 4.119)
log Kow used: 2.78 (estimated)
Volatilization from Water:
Henry LC: 5.84E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.702E+010 hours (7.092E+008 days)
Half-Life from Model Lake : 1.857E+011 hours (7.737E+009 days)
Removal In Wastewater Treatment:
Total removal: 4.20 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.09 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 0.000127 1.27 1000
Water 16.2 360 1000
Soil 83.1 720 1000
Sediment 0.685 3.24e+003 0
Persistence Time: 784 hr