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CAS Number: 4130-42-1
SMILES : Oc(c(cc(c1)CC)C(C)(C)C)c1C(C)(C)C
CHEM : Phenol, 2,6-bis(1,1-dimethylethyl)-4-ethyl-
MOL FOR: C16 H26 O1
MOL WT : 234.39
------------------------------ 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) = 5.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 310.94 (Adapted Stein & Brown method)
Melting Pt (deg C): 92.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00217 (Modified Grain method)
VP (Pa, 25 deg C) : 0.29 (Modified Grain method)
MP (exp database): 44 deg C
BP (exp database): 272 deg C
Subcooled liquid VP: 0.00324 mm Hg (25 deg C, Mod-Grain method)
: 0.431 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.115
log Kow used: 5.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.1973 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.48E-006 atm-m3/mole (5.55E-001 Pa-m3/mole)
Group Method: 5.23E-006 atm-m3/mole (5.30E-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: 3.164E-004 atm-m3/mole (3.206E+001 Pa-m3/mole)
VP: 0.00217 mm Hg (source: MPBPVP)
WS: 2.12 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.52 (KowWin est)
Log Kaw used: -3.650 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.170
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4386
Biowin2 (Non-Linear Model) : 0.0928
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2385 (months )
Biowin4 (Primary Survey Model) : 3.1739 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1779
Biowin6 (MITI Non-Linear Model): 0.0628
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6213
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): 0.432 Pa (0.00324 mm Hg)
Log Koa (Koawin est ): 9.170
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.94E-006
Octanol/air (Koa) model: 0.000363
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000251
Mackay model : 0.000555
Octanol/air (Koa) model: 0.0282
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.4347 E-12 cm3/molecule-sec
Half-Life = 0.580 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.963 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000403 (Junge-Pankow, Mackay avg)
0.0282 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.814E+004 L/kg (MCI method)
Log Koc: 4.449 (MCI method)
Koc : 1.397E+004 L/kg (Kow method)
Log Koc: 4.145 (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 = 3.087 (BCF = 1222 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1512 days (HL = 1.416 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.386 (BCF = 2429)
Log BAF Arnot-Gobas method (upper trophic) = 3.620 (BAF = 4165)
log Kow used: 5.52 (estimated)
Volatilization from Water:
Henry LC: 5.23E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 173 hours (7.206 days)
Half-Life from Model Lake : 2015 hours (83.96 days)
Removal In Wastewater Treatment:
Total removal: 88.53 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 87.77 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.28 13.9 1000
Water 9.91 1.44e+003 1000
Soil 69 2.88e+003 1000
Sediment 20.8 1.3e+004 0
Persistence Time: 2.02e+003 hr