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CAS Number: 54932-78-4
SMILES : Oc(ccc1CC(C)(C)C(C)(C)C)cc1
CHEM : PHENOL, 4-(2,2,3,3-TETRAMETHYLBUTYL)-
MOL FOR: C14 H22 O1
MOL WT : 206.33
------------------------------ 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) = 5.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 281.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 72.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000681 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0907 (Modified Grain method)
Subcooled liquid VP: 0.00192 mm Hg (25 deg C, Mod-Grain method)
: 0.257 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.821
log Kow used: 5.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 31.633 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.50E-006 atm-m3/mole (4.56E-001 Pa-m3/mole)
Group Method: 1.25E-005 atm-m3/mole (1.27E+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: 3.835E-005 atm-m3/mole (3.886E+000 Pa-m3/mole)
VP: 0.000681 mm Hg (source: MPBPVP)
WS: 4.82 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.28 (KowWin est)
Log Kaw used: -3.735 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.015
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4519
Biowin2 (Non-Linear Model) : 0.1322
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3005 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2143 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2770
Biowin6 (MITI Non-Linear Model): 0.1556
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6530
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): 0.256 Pa (0.00192 mm Hg)
Log Koa (Koawin est ): 9.015
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.17E-005
Octanol/air (Koa) model: 0.000254
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000423
Mackay model : 0.000937
Octanol/air (Koa) model: 0.0199
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 42.7284 E-12 cm3/molecule-sec
Half-Life = 0.250 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.004 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00068 (Junge-Pankow, Mackay avg)
0.0199 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.017E+004 L/kg (MCI method)
Log Koc: 4.007 (MCI method)
Koc : 1.029E+004 L/kg (Kow method)
Log Koc: 4.012 (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 = 3.148 (BCF = 1406 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1905 days (HL = 1.551 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.783 (BCF = 606.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.793 (BAF = 620.5)
log Kow used: 5.28 (estimated)
Volatilization from Water:
Henry LC: 1.25E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 68.75 hours (2.864 days)
Half-Life from Model Lake : 870.4 hours (36.27 days)
Removal In Wastewater Treatment:
Total removal: 84.82 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 84.02 percent
Total to Air: 0.07 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.246 6.01 1000
Water 15.1 900 1000
Soil 75.8 1.8e+003 1000
Sediment 8.83 8.1e+003 0
Persistence Time: 1.14e+003 hr