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CAS Num: 002409-55-4

SMILES : Oc(c(cc(c1)C)C(C)(C)C)c1

CHEM : Phenol, 2-(1,1-dimethylethyl)-4-methyl-

MOL FOR: C11 H16 O1

MOL WT : 164.25

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 3.97

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 247.72 (Adapted Stein & Brown method)

Melting Pt (deg C): 51.87 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0131 (Modified Grain method)

VP (Pa, 25 deg C) : 1.74 (Modified Grain method)

MP (exp database): 51.5 deg C

BP (exp database): 237 deg C

VP (exp database): 2.50E-02 mm Hg (3.33E+000 Pa) at 25 deg C

Subcooled liquid VP: 0.0457 mm Hg (25 deg C, exp database VP )

: 6.09 Pa (25 deg C, exp database VP )

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 101.3

log Kow used: 3.97 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 429.17 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.60E-006 atm-m3/mole (1.62E-001 Pa-m3/mole)

Group Method: 1.54E-006 atm-m3/mole (1.56E-001 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: 2.795E-005 atm-m3/mole (2.832E+000 Pa-m3/mole)

VP: 0.0131 mm Hg (source: MPBPVP)

WS: 101 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 3.97 (KowWin est)

Log Kaw used: -4.184 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.154

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6559

Biowin2 (Non-Linear Model) : 0.6080

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6056 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4285 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4227

Biowin6 (MITI Non-Linear Model): 0.3537

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3142

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): 6.09 Pa (0.0457 mm Hg)

Log Koa (Koawin est ): 8.154

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 4.92E-007

Octanol/air (Koa) model: 3.5E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.78E-005

Mackay model : 3.94E-005

Octanol/air (Koa) model: 0.00279

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 49.7896 E-12 cm3/molecule-sec

Half-Life = 0.215 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.578 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

2.86E-005 (Junge-Pankow, Mackay avg)

0.00279 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2105 L/kg (MCI method)

Log Koc: 3.323 (MCI method)

Koc : 1940 L/kg (Kow method)

Log Koc: 3.288 (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 v3.00):

Log BCF from regression-based method = 2.064 (BCF = 115.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3118 days (HL = 0.4878 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.232 (BCF = 170.8)

Log BAF Arnot-Gobas method (upper trophic) = 2.232 (BAF = 170.8)

log Kow used: 3.97 (estimated)

Volatilization from Water:

Henry LC: 1.54E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 488.6 hours (20.36 days)

Half-Life from Model Lake : 5437 hours (226.5 days)

Removal In Wastewater Treatment:

Total removal: 28.76 percent

Total biodegradation: 0.31 percent

Total sludge adsorption: 28.39 percent

Total to Air: 0.06 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.214 5.16 1000

Water 17.5 900 1000

Soil 80.1 1.8e+003 1000

Sediment 2.09 8.1e+003 0

Persistence Time: 1.08e+003 hr

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