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CAS Number: 4130-42-1

SMILES : Oc(c(cc(c1)CC)C(C)(C)C)c1C(C)(C)C

CHEM : Phenol, 2,6-bis(1,1-dimethylethyl)-4-ethyl-

MOL FOR: C16 H26 O1

MOL WT : 234.39

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

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 v1.67 estimate) = 5.52

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

Boiling Pt (deg C): 310.94 (Adapted Stein & Brown method)

Melting Pt (deg C): 92.16 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00217 (Modified Grain method)

VP (Pa, 25 deg C) : 0.29 (Modified Grain method)

MP (exp database): 44 deg C

BP (exp database): 272 deg C

Subcooled liquid VP: 0.00324 mm Hg (25 deg C, Mod-Grain method)

: 0.431 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 2.115

log Kow used: 5.52 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3.1973 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols

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

Bond Method : 5.48E-006 atm-m3/mole (5.55E-001 Pa-m3/mole)

Group Method: 5.23E-006 atm-m3/mole (5.30E-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: 3.164E-004 atm-m3/mole (3.206E+001 Pa-m3/mole)

VP: 0.00217 mm Hg (source: MPBPVP)

WS: 2.12 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.52 (KowWin est)

Log Kaw used: -3.650 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.170

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4386

Biowin2 (Non-Linear Model) : 0.0928

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2385 (months )

Biowin4 (Primary Survey Model) : 3.1739 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1779

Biowin6 (MITI Non-Linear Model): 0.0628

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.6213

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): 0.432 Pa (0.00324 mm Hg)

Log Koa (Koawin est ): 9.170

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

Mackay model : 6.94E-006

Octanol/air (Koa) model: 0.000363

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000251

Mackay model : 0.000555

Octanol/air (Koa) model: 0.0282

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 18.4347 E-12 cm3/molecule-sec

Half-Life = 0.580 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.963 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000403 (Junge-Pankow, Mackay avg)

0.0282 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.814E+004 L/kg (MCI method)

Log Koc: 4.449 (MCI method)

Koc : 1.397E+004 L/kg (Kow method)

Log Koc: 4.145 (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 = 3.087 (BCF = 1222 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1512 days (HL = 1.416 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.386 (BCF = 2429)

Log BAF Arnot-Gobas method (upper trophic) = 3.620 (BAF = 4165)

log Kow used: 5.52 (estimated)

Volatilization from Water:

Henry LC: 5.23E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 173 hours (7.206 days)

Half-Life from Model Lake : 2015 hours (83.96 days)

Removal In Wastewater Treatment:

Total removal: 88.53 percent

Total biodegradation: 0.75 percent

Total sludge adsorption: 87.77 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.28 13.9 1000

Water 9.91 1.44e+003 1000

Soil 69 2.88e+003 1000

Sediment 20.8 1.3e+004 0

Persistence Time: 2.02e+003 hr

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