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CAS Number: 1879-09-0
SMILES : Oc(c(cc(c1)C)C(C)(C)C)c1C
CHEM : Phenol, 2-(1,1-dimethylethyl)-4,6-dimethyl-
MOL FOR: C12 H18 O1
MOL WT : 178.28
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 4.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 264.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 66.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0121 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.61 (Mean VP of Antoine & Grain methods)
MP (exp database): 22.3 deg C
BP (exp database): 249 deg C
VP (exp database): 4.48E-02 mm Hg (5.97E+000 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 29.64
log Kow used: 4.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 138.95 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.76E-006 atm-m3/mole (1.79E-001 Pa-m3/mole)
Group Method: 1.65E-006 atm-m3/mole (1.68E-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: 9.576E-005 atm-m3/mole (9.703E+000 Pa-m3/mole)
VP: 0.0121 mm Hg (source: MPBPVP)
WS: 29.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.52 (KowWin est)
Log Kaw used: -4.143 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.663
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7039
Biowin2 (Non-Linear Model) : 0.6936
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4998 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3397 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4142
Biowin6 (MITI Non-Linear Model): 0.3056
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5905
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): 5.97 Pa (0.0448 mm Hg)
Log Koa (Koawin est ): 8.663
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.02E-007
Octanol/air (Koa) model: 0.000113
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.81E-005
Mackay model : 4.02E-005
Octanol/air (Koa) model: 0.00896
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.0687 E-12 cm3/molecule-sec
Half-Life = 0.508 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.092 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.92E-005 (Junge-Pankow, Mackay avg)
0.00896 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3446 L/kg (MCI method)
Log Koc: 3.537 (MCI method)
Koc : 3909 L/kg (Kow method)
Log Koc: 3.592 (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 v3.01):
Log BCF from regression-based method = 2.425 (BCF = 266.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3550 days (HL = 0.4415 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.249 (BCF = 177.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.249 (BAF = 177.6)
log Kow used: 4.52 (estimated)
Volatilization from Water:
Henry LC: 1.65E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 475.1 hours (19.8 days)
Half-Life from Model Lake : 5295 hours (220.6 days)
Removal In Wastewater Treatment:
Total removal: 57.10 percent
Total biodegradation: 0.53 percent
Total sludge adsorption: 56.54 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.442 12.2 1000
Water 17 900 1000
Soil 79.2 1.8e+003 1000
Sediment 3.35 8.1e+003 0
Persistence Time: 1.11e+003 hr