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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