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CAS Number: 614-60-8
SMILES : O=C(O)C=Cc(c(O)ccc1)c1
CHEM : 2-Propenoic acid, 3-(2-hydroxyphenyl)-, (E)-
MOL FOR: C9 H8 O3
MOL WT : 164.16
------------------------------ 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) = 1.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 329.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 112.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.04E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000138 (Modified Grain method)
MP (exp database): 217 dec deg C
Subcooled liquid VP: 0.000116 mm Hg (25 deg C, Mod-Grain method)
: 0.0154 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.709e+004
log Kow used: 1.59 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 27187 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.35E-012 atm-m3/mole (1.36E-007 Pa-m3/mole)
Group Method: 2.50E-013 atm-m3/mole (2.54E-008 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: 8.292E-012 atm-m3/mole (8.402E-007 Pa-m3/mole)
VP: 1.04E-006 mm Hg (source: MPBPVP)
WS: 2.71E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.59 (KowWin est)
Log Kaw used: -10.258 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.848
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8579
Biowin2 (Non-Linear Model) : 0.9028
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2574 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0362 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5144
Biowin6 (MITI Non-Linear Model): 0.4868
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5748
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): 0.0155 Pa (0.000116 mm Hg)
Log Koa (Koawin est ): 11.848
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000194
Octanol/air (Koa) model: 0.173
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00696
Mackay model : 0.0153
Octanol/air (Koa) model: 0.933
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 51.7329 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 54.3929 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.481 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.360 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):
0.0111 (Junge-Pankow, Mackay avg)
0.933 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 70.61 L/kg (MCI method)
Log Koc: 1.849 (MCI method)
Koc : 15.92 L/kg (Kow method)
Log Koc: 1.202 (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) = -0.7262 days (HL = 0.1879 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.644 (BCF = 4.409)
Log BAF Arnot-Gobas method (upper trophic) = 0.644 (BAF = 4.409)
log Kow used: 1.59 (estimated)
Volatilization from Water:
Henry LC: 2.5E-013 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.001E+009 hours (1.25E+008 days)
Half-Life from Model Lake : 3.273E+010 hours (1.364E+009 days)
Removal In Wastewater Treatment:
Total removal: 2.00 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.91 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 8.5e-006 4.17 1000
Water 21.1 208 1000
Soil 78.8 416 1000
Sediment 0.0878 1.87e+003 0
Persistence Time: 449 hr