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CAS Number: 537-98-4
SMILES : OC(=O)C=Cc1cc(OC)c(O)cc1
CHEM : FERULIC ACID (TRANS)
MOL FOR: C10 H10 O4
MOL WT : 194.19
------------------------------ 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) = 1.42
Log Kow (Exper. database match) = 1.51
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 354.20 (Adapted Stein & Brown method)
Melting Pt (deg C): 126.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.72E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 2.29E-005 (Modified Grain method)
MP (exp database): 230 dec deg C
Subcooled liquid VP: 2.74E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00366 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5970
log Kow used: 1.51 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 15133 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.96E-014 atm-m3/mole (8.07E-009 Pa-m3/mole)
Group Method: 2.03E-013 atm-m3/mole (2.06E-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: 7.362E-012 atm-m3/mole (7.459E-007 Pa-m3/mole)
VP: 1.72E-007 mm Hg (source: MPBPVP)
WS: 5.97E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.51 (exp database)
Log Kaw used: -11.488 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.998
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9755
Biowin2 (Non-Linear Model) : 0.9829
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1329 (weeks )
Biowin4 (Primary Survey Model) : 4.0700 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6125
Biowin6 (MITI Non-Linear Model): 0.5750
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7687
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): 0.00365 Pa (2.74E-005 mm Hg)
Log Koa (Koawin est ): 12.998
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000821
Octanol/air (Koa) model: 2.44
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0288
Mackay model : 0.0616
Octanol/air (Koa) model: 0.995
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 48.3328 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 50.9928 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.656 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.517 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):
0.0452 (Junge-Pankow, Mackay avg)
0.995 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 45.24 L/kg (MCI method)
Log Koc: 1.656 (MCI method)
Koc : 16.36 L/kg (Kow method)
Log Koc: 1.214 (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) = -0.9186 days (HL = 0.1206 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.557 (BCF = 3.609)
Log BAF Arnot-Gobas method (upper trophic) = 0.557 (BAF = 3.609)
log Kow used: 1.51 (expkow database)
Volatilization from Water:
Henry LC: 2.03E-013 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.019E+009 hours (1.675E+008 days)
Half-Life from Model Lake : 4.384E+010 hours (1.827E+009 days)
Removal In Wastewater Treatment:
Total removal: 1.98 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.88 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 5.91e-006 4.42 1000
Water 22.3 360 1000
Soil 77.6 720 1000
Sediment 0.0826 3.24e+003 0
Persistence Time: 714 hr