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CAS Number: 98-73-7
SMILES : O=C(O)c(ccc(c1)C(C)(C)C)c1
CHEM : Benzoic acid, 4-(1,1-dimethylethyl)-
MOL FOR: C11 H14 O2
MOL WT : 178.23
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.78
Log Kow (Exper. database match) = 3.85
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 298.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 80.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.96E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0106 (Modified Grain method)
MP (exp database): 164.5 deg C
Subcooled liquid VP: 0.00217 mm Hg (25 deg C, Mod-Grain method)
: 0.289 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 28.94
log Kow used: 3.85 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 28 mg/L (25 deg C)
Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 39.127 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 : 2.80E-007 atm-m3/mole (2.84E-002 Pa-m3/mole)
Group Method: 9.96E-008 atm-m3/mole (1.01E-002 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: 6.450E-007 atm-m3/mole (6.536E-002 Pa-m3/mole)
VP: 7.96E-005 mm Hg (source: MPBPVP)
WS: 28.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.85 (exp database)
Log Kaw used: -4.941 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.791
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6556
Biowin2 (Non-Linear Model) : 0.7644
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6810 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4449 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6606
Biowin6 (MITI Non-Linear Model): 0.6820
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1470
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): 0.289 Pa (0.00217 mm Hg)
Log Koa (Koawin est ): 8.791
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.04E-005
Octanol/air (Koa) model: 0.000152
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000374
Mackay model : 0.000829
Octanol/air (Koa) model: 0.012
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.6124 E-12 cm3/molecule-sec
Half-Life = 4.094 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 49.131 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000602 (Junge-Pankow, Mackay avg)
0.012 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 113.7 L/kg (MCI method)
Log Koc: 2.056 (MCI method)
Koc : 192.9 L/kg (Kow method)
Log Koc: 2.285 (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) = 0.2638 days (HL = 1.836 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.578 (BCF = 378.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.579 (BAF = 379.3)
log Kow used: 3.85 (expkow database)
Volatilization from Water:
Henry LC: 9.96E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7849 hours (327 days)
Half-Life from Model Lake : 8.574E+004 hours (3572 days)
Removal In Wastewater Treatment:
Total removal: 23.72 percent
Total biodegradation: 0.27 percent
Total sludge adsorption: 23.45 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 0.588 98.3 1000
Water 18.7 900 1000
Soil 80.6 1.8e+003 1000
Sediment 0.138 8.1e+003 0
Persistence Time: 1.35e+003 hr