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CAS Number: 529-61-3
SMILES : c1cc2c(c(c1)O)C(=O)c3c(O2)ccc(c3)O
CHEM :
MOL FOR: C13 H8 O4
MOL WT : 228.21
------------------------------ 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) = 3.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 403.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 167.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.17E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.56E-006 (Modified Grain method)
Subcooled liquid VP: 3.47E-007 mm Hg (25 deg C, Mod-Grain method)
: 4.62E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.882
log Kow used: 3.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 250.83 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.63E-012 atm-m3/mole (2.66E-007 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: 5.105E-010 atm-m3/mole (5.173E-005 Pa-m3/mole)
VP: 1.17E-008 mm Hg (source: MPBPVP)
WS: 6.88 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.66 (KowWin est)
Log Kaw used: -9.969 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.629
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0093
Biowin2 (Non-Linear Model) : 0.9671
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7270 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6528 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5240
Biowin6 (MITI Non-Linear Model): 0.4481
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2111
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): 4.63E-005 Pa (3.47E-007 mm Hg)
Log Koa (Koawin est ): 13.629
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0648
Octanol/air (Koa) model: 10.4
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.701
Mackay model : 0.838
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 90.9930 E-12 cm3/molecule-sec
Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.411 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.77 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3418 L/kg (MCI method)
Log Koc: 3.534 (MCI method)
Koc : 3012 L/kg (Kow method)
Log Koc: 3.479 (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 = 1.497 (BCF = 31.37 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7499 days (HL = 0.01779 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.915 (BCF = 8.223)
Log BAF Arnot-Gobas method (upper trophic) = 0.915 (BAF = 8.223)
log Kow used: 3.66 (estimated)
Volatilization from Water:
Henry LC: 2.63E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.363E+008 hours (1.401E+007 days)
Half-Life from Model Lake : 3.669E+009 hours (1.529E+008 days)
Removal In Wastewater Treatment:
Total removal: 17.21 percent
Total biodegradation: 0.22 percent
Total sludge adsorption: 17.00 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 7.61e-005 2.82 1000
Water 11 900 1000
Soil 86.8 1.8e+003 1000
Sediment 2.17 8.1e+003 0
Persistence Time: 1.88e+003 hr