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CAS Number: 146-04-3
SMILES : O=C(C=2c1cccc(O)c1C(=O)OC=2)CO
CHEM :
MOL FOR: C11 H8 O5
MOL WT : 220.18
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 0.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 420.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 158.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.01E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 2.69E-007 (Modified Grain method)
Subcooled liquid VP: 4.66E-008 mm Hg (25 deg C, Mod-Grain method)
: 6.21E-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): 9.223e+004
log Kow used: 0.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3414.1 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Salicylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 6.314E-015 atm-m3/mole (6.397E-010 Pa-m3/mole)
VP: 2.01E-009 mm Hg (source: MPBPVP)
WS: 9.22E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0983
Biowin2 (Non-Linear Model) : 0.9961
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0467 (weeks )
Biowin4 (Primary Survey Model) : 3.9059 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8304
Biowin6 (MITI Non-Linear Model): 0.8323
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6087
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): 6.21E-006 Pa (4.66E-008 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.483
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.946
Mackay model : 0.975
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 71.6513 E-12 cm3/molecule-sec
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.96 (Junge-Pankow, Mackay avg)
not available (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 : 17.24 L/kg (Kow method)
Log Koc: 1.236 (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) = -2.4330 days (HL = 0.00369 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.001 (BCF = 1.003)
Log BAF Arnot-Gobas method (upper trophic) = 0.001 (BAF = 1.003)
log Kow used: 0.77 (estimated)
Volatilization from Water:
Henry LC: 6.31E-015 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 1.376E+011 hours (5.733E+009 days)
Half-Life from Model Lake : 1.501E+012 hours (6.254E+010 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 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 3.03e-006 3.58 1000
Water 30.6 360 1000
Soil 69.4 720 1000
Sediment 0.0688 3.24e+003 0
Persistence Time: 640 hr