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CAS Number: 99-94-5
SMILES : O=C(O)c(ccc(c1)C)c1
CHEM : Benzoic acid, 4-methyl-
MOL FOR: C8 H8 O2
MOL WT : 136.15
------------------------------ 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) = 2.42
Log Kow (Exper. database match) = 2.27
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 266.57 (Adapted Stein & Brown method)
Melting Pt (deg C): 63.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000278 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0371 (Modified Grain method)
MP (exp database): 179.6 deg C
VP (exp database): 5.08E-05 mm Hg (6.77E-003 Pa) at 25 deg C
Subcooled liquid VP: 0.00172 mm Hg (25 deg C, exp database VP )
: 0.229 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1001
log Kow used: 2.27 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 340 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 495.91 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 : 1.20E-007 atm-m3/mole (1.21E-002 Pa-m3/mole)
Group Method: 4.88E-008 atm-m3/mole (4.95E-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: 4.975E-008 atm-m3/mole (5.041E-003 Pa-m3/mole)
VP: 0.000278 mm Hg (source: MPBPVP)
WS: 1E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.27 (exp database)
Log Kaw used: -5.309 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.579
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9143
Biowin2 (Non-Linear Model) : 0.9833
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9113 (weeks )
Biowin4 (Primary Survey Model) : 3.5905 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7584
Biowin6 (MITI Non-Linear Model): 0.8615
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3482
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): 0.229 Pa (0.00172 mm Hg)
Log Koa (Koawin est ): 7.579
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.31E-005
Octanol/air (Koa) model: 9.31E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000472
Mackay model : 0.00105
Octanol/air (Koa) model: 0.000744
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.5408 E-12 cm3/molecule-sec
Half-Life = 4.210 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 50.517 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000759 (Junge-Pankow, Mackay avg)
0.000744 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 26.56 L/kg (MCI method)
Log Koc: 1.424 (MCI method)
Koc : 25.78 L/kg (Kow method)
Log Koc: 1.411 (Kow method)
Experimental Log Koc: 1.77 (database)
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) = -0.4599 days (HL = 0.3469 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.240 (BCF = 17.4)
Log BAF Arnot-Gobas method (upper trophic) = 1.240 (BAF = 17.4)
log Kow used: 2.27 (expkow database)
Volatilization from Water:
Henry LC: 4.88E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.4E+004 hours (583.3 days)
Half-Life from Model Lake : 1.528E+005 hours (6368 days)
Removal In Wastewater Treatment:
Total removal: 2.59 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.49 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 0.797 101 1000
Water 26.4 360 1000
Soil 72.7 720 1000
Sediment 0.0777 3.24e+003 0
Persistence Time: 622 hr