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CAS Number: 1866-39-3
SMILES : OC(=O)C=Cc1ccc(C)cc1
CHEM : 3-(4-METHYLPHENYL)-2-PROPENOIC ACID
MOL FOR: C10 H10 O2
MOL WT : 162.19
------------------------------ 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) = 2.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 302.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 83.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000474 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0631 (Modified Grain method)
Subcooled liquid VP: 0.00171 mm Hg (25 deg C, Mod-Grain method)
: 0.228 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 965
log Kow used: 2.62 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 0.054 mg/L (20 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 281.86 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 : 1.43E-008 atm-m3/mole (1.45E-003 Pa-m3/mole)
Group Method: 2.18E-009 atm-m3/mole (2.21E-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: 1.048E-007 atm-m3/mole (1.062E-002 Pa-m3/mole)
VP: 0.000474 mm Hg (source: MPBPVP)
WS: 965 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.62 (KowWin est)
Log Kaw used: -6.233 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.853
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7977
Biowin2 (Non-Linear Model) : 0.8728
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1305 (weeks )
Biowin4 (Primary Survey Model) : 3.9308 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4975
Biowin6 (MITI Non-Linear Model): 0.4558
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1223
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): 0.228 Pa (0.00171 mm Hg)
Log Koa (Koawin est ): 8.853
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.32E-005
Octanol/air (Koa) model: 0.000175
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000475
Mackay model : 0.00105
Octanol/air (Koa) model: 0.0138
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.1816 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 27.8416 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 5.097 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 4.610 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):
0.000763 (Junge-Pankow, Mackay avg)
0.0138 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 86.44 L/kg (MCI method)
Log Koc: 1.937 (MCI method)
Koc : 40.26 L/kg (Kow method)
Log Koc: 1.605 (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) = 0.1583 days (HL = 1.44 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.619 (BCF = 41.58)
Log BAF Arnot-Gobas method (upper trophic) = 1.619 (BAF = 41.58)
log Kow used: 2.62 (estimated)
Volatilization from Water:
Henry LC: 2.18E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.42E+005 hours (1.425E+004 days)
Half-Life from Model Lake : 3.731E+006 hours (1.555E+005 days)
Removal In Wastewater Treatment:
Total removal: 3.49 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.38 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 0.038 7.34 1000
Water 20.3 360 1000
Soil 79.6 720 1000
Sediment 0.108 3.24e+003 0
Persistence Time: 715 hr