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CAS Number: 55320-96-2
SMILES : c(ccc1CCC=CC(=O)O)cc1
CHEM : 2-PENTENOIC ACID, 5-PHENYL-, (E)-
MOL FOR: C11 H12 O2
MOL WT : 176.22
------------------------------ 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) = 3.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 316.60 (Adapted Stein & Brown method)
Melting Pt (deg C): 88.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000198 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0264 (Modified Grain method)
Subcooled liquid VP: 0.000805 mm Hg (25 deg C, Mod-Grain method)
: 0.107 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 352.4
log Kow used: 3.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 86.574 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.85E-008 atm-m3/mole (4.92E-003 Pa-m3/mole)
Group Method: 4.06E-009 atm-m3/mole (4.11E-004 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: 1.303E-007 atm-m3/mole (1.320E-002 Pa-m3/mole)
VP: 0.000198 mm Hg (source: MPBPVP)
WS: 352 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.05 (KowWin est)
Log Kaw used: -5.703 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.753
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9191
Biowin2 (Non-Linear Model) : 0.9714
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1215 (weeks )
Biowin4 (Primary Survey Model) : 3.9154 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4162
Biowin6 (MITI Non-Linear Model): 0.3860
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5210
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): 0.107 Pa (0.000805 mm Hg)
Log Koa (Koawin est ): 8.753
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.8E-005
Octanol/air (Koa) model: 0.000139
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00101
Mackay model : 0.00223
Octanol/air (Koa) model: 0.011
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.4027 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 30.0627 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 4.684 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 4.269 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.00162 (Junge-Pankow, Mackay avg)
0.011 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 178.9 L/kg (MCI method)
Log Koc: 2.253 (MCI method)
Koc : 69.63 L/kg (Kow method)
Log Koc: 1.843 (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) = -0.3060 days (HL = 0.4944 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.876 (BCF = 75.21)
Log BAF Arnot-Gobas method (upper trophic) = 1.876 (BAF = 75.21)
log Kow used: 3.05 (estimated)
Volatilization from Water:
Henry LC: 4.06E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.914E+005 hours (7976 days)
Half-Life from Model Lake : 2.088E+006 hours (8.702E+004 days)
Removal In Wastewater Treatment:
Total removal: 6.14 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.01 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 0.0661 7.85 1000
Water 18.7 360 1000
Soil 81 720 1000
Sediment 0.165 3.24e+003 0
Persistence Time: 718 hr