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CAS Number: 526-34-1
SMILES : COc1cc(cc2c1OCO2)C(=O)O
CHEM :
MOL FOR: C9 H8 O5
MOL WT : 196.16
------------------------------ 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) = 2.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 338.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 123.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.56E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00342 (Modified Grain method)
Subcooled liquid VP: 0.000243 mm Hg (25 deg C, Mod-Grain method)
: 0.0324 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 866.7
log Kow used: 2.02 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 91.901 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Benzodioxoles -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.45E-012 atm-m3/mole (7.55E-007 Pa-m3/mole)
Group Method: 4.88E-007 atm-m3/mole (4.95E-002 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: 7.624E-009 atm-m3/mole (7.725E-004 Pa-m3/mole)
VP: 2.56E-005 mm Hg (source: MPBPVP)
WS: 867 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.02 (KowWin est)
Log Kaw used: -9.516 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.536
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2267
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6792 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8038 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1278
Biowin6 (MITI Non-Linear Model): 0.9775
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2453
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0324 Pa (0.000243 mm Hg)
Log Koa (Koawin est ): 11.536
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.26E-005
Octanol/air (Koa) model: 0.0843
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00333
Mackay model : 0.00735
Octanol/air (Koa) model: 0.871
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 59.5028 E-12 cm3/molecule-sec
Half-Life = 0.180 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.157 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00534 (Junge-Pankow, Mackay avg)
0.871 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 13.17 L/kg (MCI method)
Log Koc: 1.120 (MCI method)
Koc : 24.26 L/kg (Kow method)
Log Koc: 1.385 (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) = -0.6844 days (HL = 0.2068 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.992 (BCF = 9.818)
Log BAF Arnot-Gobas method (upper trophic) = 0.992 (BAF = 9.818)
log Kow used: 2.02 (estimated)
Volatilization from Water:
Henry LC: 4.88E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1682 hours (70.07 days)
Half-Life from Model Lake : 1.846E+004 hours (769.3 days)
Removal In Wastewater Treatment:
Total removal: 2.29 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.17 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 0.305 4.32 1000
Water 41.2 900 1000
Soil 58.4 1.8e+003 1000
Sediment 0.104 8.1e+003 0
Persistence Time: 679 hr