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CAS Number: 102-39-6
SMILES : OC(=O)COc1cc(OCC(=O)O)ccc1
CHEM :
MOL FOR: C10 H10 O6
MOL WT : 226.19
------------------------------ 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) = 0.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 398.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 162.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.5E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 4.66E-005 (Modified Grain method)
Subcooled liquid VP: 8.95E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00119 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.81e+004
log Kow used: 0.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7286.1 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.23E-014 atm-m3/mole (5.30E-009 Pa-m3/mole)
Group Method: 1.07E-012 atm-m3/mole (1.08E-007 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: 1.530E-012 atm-m3/mole (1.550E-007 Pa-m3/mole)
VP: 3.5E-007 mm Hg (source: MPBPVP)
WS: 6.81E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.08 (KowWin est)
Log Kaw used: -11.670 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.750
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0491
Biowin2 (Non-Linear Model) : 0.9962
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3123 (days-weeks )
Biowin4 (Primary Survey Model) : 4.4468 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9237
Biowin6 (MITI Non-Linear Model): 0.9047
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2359
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): 0.00119 Pa (8.95E-006 mm Hg)
Log Koa (Koawin est ): 11.750
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00251
Octanol/air (Koa) model: 0.138
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0832
Mackay model : 0.167
Octanol/air (Koa) model: 0.917
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 209.5861 E-12 cm3/molecule-sec
Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.612 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.125 (Junge-Pankow, Mackay avg)
0.917 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 36.8 L/kg (MCI method)
Log Koc: 1.566 (MCI method)
Koc : 2.05 L/kg (Kow method)
Log Koc: 0.312 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
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) = -0.7855 days (HL = 0.1639 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.002 (BCF = 1.004)
Log BAF Arnot-Gobas method (upper trophic) = 0.002 (BAF = 1.004)
log Kow used: 0.08 (estimated)
Volatilization from Water:
Henry LC: 5.23E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.684E+010 hours (7.015E+008 days)
Half-Life from Model Lake : 1.837E+011 hours (7.653E+009 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 1.81e-006 1.22 1000
Water 23 208 1000
Soil 76.9 416 1000
Sediment 0.0704 1.87e+003 0
Persistence Time: 439 hr