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CAS Number: 17540-75-9
SMILES : Oc(c(cc(c1)C(CC)C)C(C)(C)C)c1C(C)(C)C
CHEM : Phenol, 2,6-bis(1,1-dimethylethyl)-4-(1-methylpropyl)-
MOL FOR: C18 H30 O1
MOL WT : 262.44
------------------------------ 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) = 6.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 329.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 102.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.07E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00275 (Modified Grain method)
Subcooled liquid VP: 0.000117 mm Hg (25 deg C, Mod-Grain method)
: 0.0156 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.2479
log Kow used: 6.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.50593 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.65E-006 atm-m3/mole (9.78E-001 Pa-m3/mole)
Group Method: 1.02E-005 atm-m3/mole (1.03E+000 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: 2.883E-005 atm-m3/mole (2.922E+000 Pa-m3/mole)
VP: 2.07E-005 mm Hg (source: MPBPVP)
WS: 0.248 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.43 (KowWin est)
Log Kaw used: -3.404 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.834
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4252
Biowin2 (Non-Linear Model) : 0.0642
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1765 (months )
Biowin4 (Primary Survey Model) : 3.1334 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1902
Biowin6 (MITI Non-Linear Model): 0.0644
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6345
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): 0.0156 Pa (0.000117 mm Hg)
Log Koa (Koawin est ): 9.834
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000192
Octanol/air (Koa) model: 0.00167
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0069
Mackay model : 0.0152
Octanol/air (Koa) model: 0.118
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.4708 E-12 cm3/molecule-sec
Half-Life = 0.523 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.270 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.011 (Junge-Pankow, Mackay avg)
0.118 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.395E+004 L/kg (MCI method)
Log Koc: 4.924 (MCI method)
Koc : 4.452E+004 L/kg (Kow method)
Log Koc: 4.649 (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 = 3.687 (BCF = 4862 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5014 days (HL = 3.173 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.917 (BCF = 825.2)
Log BAF Arnot-Gobas method (upper trophic) = 3.267 (BAF = 1851)
log Kow used: 6.43 (estimated)
Volatilization from Water:
Henry LC: 1.02E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 94.64 hours (3.943 days)
Half-Life from Model Lake : 1168 hours (48.68 days)
Removal In Wastewater Treatment:
Total removal: 93.33 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.55 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.211 12.5 1000
Water 6.93 1.44e+003 1000
Soil 56 2.88e+003 1000
Sediment 36.8 1.3e+004 0
Persistence Time: 2.49e+003 hr