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CAS Number: 536-66-3
SMILES : OC(=O)c1ccc(C(C)C)cc1
CHEM : 4-Isopropylbenzoic acid
MOL FOR: C10 H12 O2
MOL WT : 164.21
------------------------------ 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) = 3.33
Log Kow (Exper. database match) = 3.40
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 288.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 74.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000426 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0569 (Modified Grain method)
MP (exp database): 117.5 deg C
Subcooled liquid VP: 0.00351 mm Hg (25 deg C, Mod-Grain method)
: 0.468 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 81.73
log Kow used: 3.40 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 151 mg/L (25 deg C)
Exper. Ref: STEPHEN,H & STEPHEN,T (1963)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 84.524 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 : 2.11E-007 atm-m3/mole (2.14E-002 Pa-m3/mole)
Group Method: 1.04E-007 atm-m3/mole (1.06E-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: 1.126E-006 atm-m3/mole (1.141E-001 Pa-m3/mole)
VP: 0.000426 mm Hg (source: MPBPVP)
WS: 81.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.40 (exp database)
Log Kaw used: -5.064 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.464
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9009
Biowin2 (Non-Linear Model) : 0.9753
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8493 (weeks )
Biowin4 (Primary Survey Model) : 3.5500 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6245
Biowin6 (MITI Non-Linear Model): 0.7334
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4794
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): 0.468 Pa (0.00351 mm Hg)
Log Koa (Koawin est ): 8.464
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.41E-006
Octanol/air (Koa) model: 7.14E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000231
Mackay model : 0.000513
Octanol/air (Koa) model: 0.00568
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.5074 E-12 cm3/molecule-sec
Half-Life = 2.373 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 28.476 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000372 (Junge-Pankow, Mackay avg)
0.00568 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 79.24 L/kg (MCI method)
Log Koc: 1.899 (MCI method)
Koc : 108.7 L/kg (Kow method)
Log Koc: 2.036 (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) = -0.0701 days (HL = 0.851 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.182 (BCF = 152.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.182 (BAF = 152.2)
log Kow used: 3.40 (expkow database)
Volatilization from Water:
Henry LC: 1.04E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7215 hours (300.6 days)
Half-Life from Model Lake : 7.882E+004 hours (3284 days)
Removal In Wastewater Treatment:
Total removal: 10.95 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 10.78 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.19 57 1000
Water 23.1 360 1000
Soil 75.6 720 1000
Sediment 0.116 3.24e+003 0
Persistence Time: 600 hr