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CAS Number: 7782-24-3
SMILES : CC(c1ccccc1)C(=O)O
CHEM : (2S)-2-phenylpropanoic acid
MOL FOR: C9 H10 O2
MOL WT : 150.18
------------------------------ 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) = 1.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 273.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 60.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00704 (Modified Grain method)
VP (Pa, 25 deg C) : 0.939 (Modified Grain method)
BP (exp database): 261 deg C
Subcooled liquid VP: 0.0151 mm Hg (25 deg C, Mod-Grain method)
: 2.01 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4987
log Kow used: 1.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3447.8 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 : 5.87E-008 atm-m3/mole (5.95E-003 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.790E-007 atm-m3/mole (2.826E-002 Pa-m3/mole)
VP: 0.00704 mm Hg (source: MPBPVP)
WS: 4.99E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.85 (KowWin est)
Log Kaw used: -5.620 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.470
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9315
Biowin2 (Non-Linear Model) : 0.9801
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1791 (weeks )
Biowin4 (Primary Survey Model) : 3.9530 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4783
Biowin6 (MITI Non-Linear Model): 0.5516
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6030
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): 2.01 Pa (0.0151 mm Hg)
Log Koa (Koawin est ): 7.470
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.49E-006
Octanol/air (Koa) model: 7.24E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.38E-005
Mackay model : 0.000119
Octanol/air (Koa) model: 0.000579
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.7682 E-12 cm3/molecule-sec
Half-Life = 1.580 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.964 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.65E-005 (Junge-Pankow, Mackay avg)
0.000579 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 49.39 L/kg (MCI method)
Log Koc: 1.694 (MCI method)
Koc : 15.1 L/kg (Kow method)
Log Koc: 1.179 (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) = -0.7133 days (HL = 0.1935 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.848 (BCF = 7.043)
Log BAF Arnot-Gobas method (upper trophic) = 0.848 (BAF = 7.043)
log Kow used: 1.85 (estimated)
Volatilization from Water:
Henry LC: 5.87E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.222E+004 hours (509.3 days)
Half-Life from Model Lake : 1.335E+005 hours (5561 days)
Removal In Wastewater Treatment:
Total removal: 2.13 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.03 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 0.78 37.9 1000
Water 24.4 360 1000
Soil 74.8 720 1000
Sediment 0.0942 3.24e+003 0
Persistence Time: 605 hr