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CAS Number: 13709-27-8
SMILES : c1cc(ccc1C=CC2=CC(=CC(=O)O2)O)O
CHEM :
MOL FOR: C13 H10 O4
MOL WT : 230.22
------------------------------ 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) = 0.92
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 436.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 167.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.24E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 6.99E-008 (Modified Grain method)
Subcooled liquid VP: 1.53E-008 mm Hg (25 deg C, Mod-Grain method)
: 2.04E-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): 1.887e+004
log Kow used: 0.92 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1713.7 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols
Vinyl/Allyl Alcohols
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.25E-013 atm-m3/mole (5.32E-008 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: 8.412E-015 atm-m3/mole (8.523E-010 Pa-m3/mole)
VP: 5.24E-010 mm Hg (source: MPBPVP)
WS: 1.89E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.92 (KowWin est)
Log Kaw used: -10.668 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.588
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0867
Biowin2 (Non-Linear Model) : 0.9971
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0470 (weeks )
Biowin4 (Primary Survey Model) : 3.9137 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6540
Biowin6 (MITI Non-Linear Model): 0.6018
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5456
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): 2.04E-006 Pa (1.53E-008 mm Hg)
Log Koa (Koawin est ): 11.588
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.47
Octanol/air (Koa) model: 0.0951
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.982
Mackay model : 0.992
Octanol/air (Koa) model: 0.884
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 218.9656 E-12 cm3/molecule-sec
Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.586 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 9.895000 E-17 cm3/molecule-sec
Half-Life = 0.116 Days (at 7E11 mol/cm3)
Half-Life = 2.780 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.987 (Junge-Pankow, Mackay avg)
0.884 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 134 L/kg (MCI method)
Log Koc: 2.127 (MCI method)
Koc : 13.3 L/kg (Kow method)
Log Koc: 1.124 (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) = -2.1061 days (HL = 0.007832 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.039 (BCF = 1.093)
Log BAF Arnot-Gobas method (upper trophic) = 0.039 (BAF = 1.093)
log Kow used: 0.92 (estimated)
Volatilization from Water:
Henry LC: 5.25E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.692E+009 hours (7.05E+007 days)
Half-Life from Model Lake : 1.846E+010 hours (7.691E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.88 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.79 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 0.000646 0.825 1000
Water 18.7 360 1000
Soil 81.2 720 1000
Sediment 0.133 3.24e+003 0
Persistence Time: 750 hr