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CAS Number: 102-94-3
SMILES : c1ccc(cc1)C=CC(=O)O
CHEM : (Z)-3-phenylprop-2-enoic acid
MOL FOR: C9 H8 O2
MOL WT : 148.16
------------------------------ 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) = 2.07
Log Kow (Exper. database match) = 2.13
Exper. Ref: HANSCH,C ET AL. (1995)
Log Kow (Exper. database match) = 2.13
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 287.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 69.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000161 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0215 (Modified Grain method)
MP (exp database): 133 deg C
BP (exp database): 300 deg C
VP (exp database): 5.00E-05 mm Hg (6.67E-003 Pa) at 25 deg C
Subcooled liquid VP: 0.000585 mm Hg (25 deg C, exp database VP )
: 0.078 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2911
log Kow used: 2.13 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 546 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol (Exper. database match) = 570 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 863.21 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.29E-008 atm-m3/mole (1.31E-003 Pa-m3/mole)
Group Method: 2.03E-009 atm-m3/mole (2.06E-004 Pa-m3/mole)
Exper Database: 1.71E-08 atm-m3/mole (1.73E-003 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: 1.078E-008 atm-m3/mole (1.092E-003 Pa-m3/mole)
VP: 0.000161 mm Hg (source: MPBPVP)
WS: 2.91E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.13 (exp database)
Log Kaw used: -6.155 (exp database)
Log Koa (KOAWIN v1.10 estimate): 8.285
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8778
Biowin2 (Non-Linear Model) : 0.9660
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2584 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0244 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5060
Biowin6 (MITI Non-Linear Model): 0.5102
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6168
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): 0.078 Pa (0.000585 mm Hg)
Log Koa (Koawin est ): 8.285
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.85E-005
Octanol/air (Koa) model: 4.73E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00139
Mackay model : 0.00307
Octanol/air (Koa) model: 0.00377
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.0932 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 24.7532 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 5.810 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 5.185 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]
Fraction sorbed to airborne particulates (phi):
0.00223 (Junge-Pankow, Mackay avg)
0.00377 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 53.88 L/kg (MCI method)
Log Koc: 1.731 (MCI method)
Koc : 21.57 L/kg (Kow method)
Log Koc: 1.334 (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) = -0.3834 days (HL = 0.4136 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.131 (BCF = 13.52)
Log BAF Arnot-Gobas method (upper trophic) = 1.131 (BAF = 13.52)
log Kow used: 2.13 (expkow database)
Volatilization from Water:
Henry LC: 1.71E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 4.168E+004 hours (1737 days)
Half-Life from Model Lake : 4.548E+005 hours (1.895E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.38 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.29 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 0.369 8.05 1000
Water 24.5 208 1000
Soil 75.1 416 1000
Sediment 0.0887 1.87e+003 0
Persistence Time: 375 hr