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CAS Num: 000128-37-0

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

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

MOL FOR: C15 H24 O1

MOL WT : 220.36

------------------------------ 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) = 5.03

Log Kow (Exper. database match) = 5.10

Exper. Ref: TSCATS

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

Boiling Pt (deg C): 296.49 (Adapted Stein & Brown method)

Melting Pt (deg C): 83.01 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00177 (Modified Grain method)

VP (Pa, 25 deg C) : 0.236 (Modified Grain method)

MP (exp database): 71 deg C

BP (exp database): 265 deg C

VP (exp database): 5.16E-03 mm Hg (6.88E-001 Pa) at 25 deg C

Subcooled liquid VP: 0.0147 mm Hg (25 deg C, exp database VP )

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

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

Water Solubility at 25 deg C (mg/L): 5.748

log Kow used: 5.10 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 0.6 mg/L (25 deg C)

Exper. Ref: INUI,H ET AL. (1979A)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 10.351 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols

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

Bond Method : 4.12E-006 atm-m3/mole (4.18E-001 Pa-m3/mole)

Group Method: 3.38E-006 atm-m3/mole (3.42E-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: 8.928E-005 atm-m3/mole (9.047E+000 Pa-m3/mole)

VP: 0.00177 mm Hg (source: MPBPVP)

WS: 5.75 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.10 (exp database)

Log Kaw used: -3.774 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.874

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4453

Biowin2 (Non-Linear Model) : 0.1109

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2695 (weeks-months)

Biowin4 (Primary Survey Model) : 3.1941 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3164

Biowin6 (MITI Non-Linear Model): 0.1318

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.7917

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): 1.96 Pa (0.0147 mm Hg)

Log Koa (Koawin est ): 8.874

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

Mackay model : 1.53E-006

Octanol/air (Koa) model: 0.000184

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.53E-005

Mackay model : 0.000122

Octanol/air (Koa) model: 0.0145

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 18.2887 E-12 cm3/molecule-sec

Half-Life = 0.585 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.018 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

8.89E-005 (Junge-Pankow, Mackay avg)

0.0145 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.475E+004 L/kg (MCI method)

Log Koc: 4.169 (MCI method)

Koc : 8183 L/kg (Kow method)

Log Koc: 3.913 (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 = 2.810 (BCF = 645.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0623 days (HL = 1.154 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.902 (BCF = 798)

Log BAF Arnot-Gobas method (upper trophic) = 2.914 (BAF = 820.5)

log Kow used: 5.10 (expkow database)

Volatilization from Water:

Henry LC: 3.38E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 258.7 hours (10.78 days)

Half-Life from Model Lake : 2946 hours (122.8 days)

Removal In Wastewater Treatment:

Total removal: 80.64 percent

Total biodegradation: 0.70 percent

Total sludge adsorption: 79.92 percent

Total to Air: 0.03 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.463 14 1000

Water 14.7 900 1000

Soil 72.3 1.8e+003 1000

Sediment 12.5 8.1e+003 0

Persistence Time: 1.21e+003 hr

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