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CAS Num: 000128-37-0
SMILES : Oc(c(cc(c1)C)C(C)(C)C)c1C(C)(C)C
CHEM : Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-
MOL FOR: C15 H24 O1
MOL WT : 220.36
------------------------------ 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) = 5.03
Log Kow (Exper. database match) = 5.10
Exper. Ref: TSCATS
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 296.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 83.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00177 (Modified Grain method)
VP (Pa, 25 deg C) : 0.236 (Modified Grain method)
MP (exp database): 71 deg C
BP (exp database): 265 deg C
VP (exp database): 5.16E-03 mm Hg (6.88E-001 Pa) at 25 deg C
Subcooled liquid VP: 0.0147 mm Hg (25 deg C, exp database VP )
: 1.96 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.748
log Kow used: 5.10 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 0.6 mg/L (25 deg C)
Exper. Ref: INUI,H ET AL. (1979A)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10.351 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.12E-006 atm-m3/mole (4.18E-001 Pa-m3/mole)
Group Method: 3.38E-006 atm-m3/mole (3.42E-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: 8.928E-005 atm-m3/mole (9.047E+000 Pa-m3/mole)
VP: 0.00177 mm Hg (source: MPBPVP)
WS: 5.75 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.10 (exp database)
Log Kaw used: -3.774 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.874
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4453
Biowin2 (Non-Linear Model) : 0.1109
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2695 (weeks-months)
Biowin4 (Primary Survey Model) : 3.1941 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3164
Biowin6 (MITI Non-Linear Model): 0.1318
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7917
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): 1.96 Pa (0.0147 mm Hg)
Log Koa (Koawin est ): 8.874
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.53E-006
Octanol/air (Koa) model: 0.000184
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.53E-005
Mackay model : 0.000122
Octanol/air (Koa) model: 0.0145
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.2887 E-12 cm3/molecule-sec
Half-Life = 0.585 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.018 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
8.89E-005 (Junge-Pankow, Mackay avg)
0.0145 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.475E+004 L/kg (MCI method)
Log Koc: 4.169 (MCI method)
Koc : 8183 L/kg (Kow method)
Log Koc: 3.913 (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 = 2.810 (BCF = 645.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0623 days (HL = 1.154 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.902 (BCF = 798)
Log BAF Arnot-Gobas method (upper trophic) = 2.914 (BAF = 820.5)
log Kow used: 5.10 (expkow database)
Volatilization from Water:
Henry LC: 3.38E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 258.7 hours (10.78 days)
Half-Life from Model Lake : 2946 hours (122.8 days)
Removal In Wastewater Treatment:
Total removal: 80.64 percent
Total biodegradation: 0.70 percent
Total sludge adsorption: 79.92 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.463 14 1000
Water 14.7 900 1000
Soil 72.3 1.8e+003 1000
Sediment 12.5 8.1e+003 0
Persistence Time: 1.21e+003 hr