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CAS Num: 002078-54-8

SMILES : Oc(c(ccc1)C(C)C)c1C(C)C

CHEM : Phenol, 2,6-bis(1-methylethyl)-

MOL FOR: C12 H18 O1

MOL WT : 178.28

------------------------------ 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) = 3.57

Log Kow (Exper. database match) = 3.79

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 261.41 (Adapted Stein & Brown method)

Melting Pt (deg C): 55.74 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00805 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.07 (Mean VP of Antoine & Grain methods)

MP (exp database): 18 deg C

BP (exp database): 256 deg C

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

Water Solubility at 25 deg C (mg/L): 123.8

log Kow used: 3.79 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 154.36 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols

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

Bond Method : 2.12E-006 atm-m3/mole (2.15E-001 Pa-m3/mole)

Group Method: 3.46E-006 atm-m3/mole (3.50E-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: 1.525E-005 atm-m3/mole (1.546E+000 Pa-m3/mole)

VP: 0.00805 mm Hg (source: MPBPVP)

WS: 124 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.79 (exp database)

Log Kaw used: -4.062 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.852

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8878

Biowin2 (Non-Linear Model) : 0.9269

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7119 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4932 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2528

Biowin6 (MITI Non-Linear Model): 0.2369

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1495

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): 1.06 Pa (0.00796 mm Hg)

Log Koa (Koawin est ): 7.852

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

Mackay model : 2.83E-006

Octanol/air (Koa) model: 1.75E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000102

Mackay model : 0.000226

Octanol/air (Koa) model: 0.00139

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 52.9505 E-12 cm3/molecule-sec

Half-Life = 0.202 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.424 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000164 (Junge-Pankow, Mackay avg)

0.00139 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4467 L/kg (MCI method)

Log Koc: 3.650 (MCI method)

Koc : 1543 L/kg (Kow method)

Log Koc: 3.188 (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 = 2.168 (BCF = 147.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5201 days (HL = 0.302 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.029 (BCF = 107)

Log BAF Arnot-Gobas method (upper trophic) = 2.029 (BAF = 107)

log Kow used: 3.79 (expkow database)

Volatilization from Water:

Henry LC: 3.46E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 227.3 hours (9.471 days)

Half-Life from Model Lake : 2592 hours (108 days)

Removal In Wastewater Treatment:

Total removal: 21.61 percent

Total biodegradation: 0.25 percent

Total sludge adsorption: 21.20 percent

Total to Air: 0.15 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.201 4.85 1000

Water 16.8 900 1000

Soil 78.7 1.8e+003 1000

Sediment 4.32 8.1e+003 0

Persistence Time: 1.1e+003 hr

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