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CAS Num: 000140-66-9
SMILES : Oc(ccc(c1)C(CC(C)(C)C)(C)C)c1
CHEM : Phenol, 4-(1,1,3,3-tetramethylbutyl)-
MOL FOR: C14 H22 O1
MOL WT : 206.33
------------------------------ 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) = 5.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN 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): 0.000518 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0691 (Modified Grain method)
MP (exp database): 84.5 deg C
BP (exp database): 158 @ 15 mm Hg deg C
VP (exp database): 4.78E-04 mm Hg (6.37E-002 Pa) at 25 deg C
Subcooled liquid VP: 0.00185 mm Hg (25 deg C, exp database VP )
: 0.247 Pa (25 deg C, exp database VP )
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: 6.89E-006 atm-m3/mole (6.99E-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: 2.917E-005 atm-m3/mole (2.956E+000 Pa-m3/mole)
VP: 0.000518 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) : 0.3973
Biowin2 (Non-Linear Model) : 0.0788
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3753 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2829 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3821
Biowin6 (MITI Non-Linear Model): 0.2428
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5052
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): 0.247 Pa (0.00185 mm Hg)
Log Koa (Koawin est ): 9.015
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.22E-005
Octanol/air (Koa) model: 0.000254
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000439
Mackay model : 0.000972
Octanol/air (Koa) model: 0.0199
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 42.3710 E-12 cm3/molecule-sec
Half-Life = 0.252 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.029 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000706 (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 : 9979 L/kg (MCI method)
Log Koc: 3.999 (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) = 0.3731 days (HL = 2.361 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.563 (BCF = 365.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.566 (BAF = 368.4)
log Kow used: 5.28 (estimated)
Volatilization from Water:
Henry LC: 6.89E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 123.5 hours (5.147 days)
Half-Life from Model Lake : 1468 hours (61.17 days)
Removal In Wastewater Treatment:
Total removal: 84.81 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 84.04 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 0.24 6.06 1000
Water 15.4 900 1000
Soil 75.5 1.8e+003 1000
Sediment 8.85 8.1e+003 0
Persistence Time: 1.15e+003 hr