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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

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