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CAS Number: 108605-70-5
SMILES : c1cc(ccc1C=CC(=O)Nc2c(cc(cc2)O)C(=O)O)O
CHEM : 5-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid
MOL FOR: C16 H13 N1 O5
MOL WT : 299.29
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 2.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 557.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 239.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.58E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 7.44E-012 (Modified Grain method)
Subcooled liquid VP: 1.16E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.54E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 249.8
log Kow used: 2.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2095.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylamides-acid
Amides -acid
Phenols, Poly -acid
Phenol Amines -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.18E-023 atm-m3/mole (3.22E-018 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: 8.797E-017 atm-m3/mole (8.913E-012 Pa-m3/mole)
VP: 5.58E-014 mm Hg (source: MPBPVP)
WS: 250 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.66 (KowWin est)
Log Kaw used: -20.886 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.546
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2237
Biowin2 (Non-Linear Model) : 0.9966
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6842 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7085 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5237
Biowin6 (MITI Non-Linear Model): 0.2873
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1198
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): 1.55E-009 Pa (1.16E-011 mm Hg)
Log Koa (Koawin est ): 23.546
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.94E+003
Octanol/air (Koa) model: 8.63E+010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 66.7685 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 69.4285 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.922 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.849 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 479 L/kg (MCI method)
Log Koc: 2.680 (MCI method)
Koc : 86.17 L/kg (Kow method)
Log Koc: 1.935 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8194 days (HL = 0.01516 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.756 (BCF = 5.706)
Log BAF Arnot-Gobas method (upper trophic) = 0.756 (BAF = 5.706)
log Kow used: 2.66 (estimated)
Volatilization from Water:
Henry LC: 3.18E-023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.185E+019 hours (1.327E+018 days)
Half-Life from Model Lake : 3.475E+020 hours (1.448E+019 days)
Removal In Wastewater Treatment:
Total removal: 3.64 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.54 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 2.96e-011 3.35 1000
Water 12.6 900 1000
Soil 87.1 1.8e+003 1000
Sediment 0.334 8.1e+003 0
Persistence Time: 1.79e+003 hr