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CAS Number: 622-47-9
SMILES : Cc1ccc(CC(=O)(O))cc1
CHEM : p-Methylphenylacetic acid
MOL FOR: C9 H10 O2
MOL WT : 150.18
------------------------------ 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) = 1.98
Log Kow (Exper. database match) = 1.86
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 282.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 73.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0027 (Modified Grain method)
VP (Pa, 25 deg C) : 0.36 (Modified Grain method)
MP (exp database): 93 deg C
BP (exp database): 265 deg C
Subcooled liquid VP: 0.0123 mm Hg (25 deg C, Mod-Grain method)
: 1.63 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4851
log Kow used: 1.86 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2113.3 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 : 4.88E-008 atm-m3/mole (4.94E-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: 1.100E-007 atm-m3/mole (1.114E-002 Pa-m3/mole)
VP: 0.0027 mm Hg (source: MPBPVP)
WS: 4.85E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.86 (exp database)
Log Kaw used: -5.700 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.560
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8581
Biowin2 (Non-Linear Model) : 0.9354
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0822 (weeks )
Biowin4 (Primary Survey Model) : 3.8796 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4652
Biowin6 (MITI Non-Linear Model): 0.4970
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1476
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): 1.64 Pa (0.0123 mm Hg)
Log Koa (Koawin est ): 7.560
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.83E-006
Octanol/air (Koa) model: 8.91E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.61E-005
Mackay model : 0.000146
Octanol/air (Koa) model: 0.000712
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.6063 E-12 cm3/molecule-sec
Half-Life = 1.619 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.429 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000106 (Junge-Pankow, Mackay avg)
0.000712 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 47.43 L/kg (MCI method)
Log Koc: 1.676 (MCI method)
Koc : 15.29 L/kg (Kow method)
Log Koc: 1.185 (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) = -0.4000 days (HL = 0.3981 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.897 (BCF = 7.883)
Log BAF Arnot-Gobas method (upper trophic) = 0.897 (BAF = 7.883)
log Kow used: 1.86 (expkow database)
Volatilization from Water:
Henry LC: 4.88E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.47E+004 hours (612.7 days)
Half-Life from Model Lake : 1.605E+005 hours (6688 days)
Removal In Wastewater Treatment:
Total removal: 2.14 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.04 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 0.687 38.9 1000
Water 24.2 360 1000
Soil 75 720 1000
Sediment 0.0918 3.24e+003 0
Persistence Time: 617 hr