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CAS Num: 000098-54-4
SMILES : Oc(ccc(c1)C(C)(C)C)c1
CHEM : Phenol, 4-(1,1-dimethylethyl)-
MOL FOR: C10 H14 O1
MOL WT : 150.22
------------------------------ 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) = 3.42
Log Kow (Exper. database match) = 3.31
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 229.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 36.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00447 (Modified Grain method)
VP (Pa, 25 deg C) : 0.596 (Modified Grain method)
MP (exp database): 98 deg C
BP (exp database): 237 deg C
VP (exp database): 3.81E-02 mm Hg (5.08E+000 Pa) at 25 deg C
Subcooled liquid VP: 0.201 mm Hg (25 deg C, exp database VP )
: 26.8 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 428.9
log Kow used: 3.31 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 580 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1315.9 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.45E-006 atm-m3/mole (1.47E-001 Pa-m3/mole)
Group Method: 1.44E-006 atm-m3/mole (1.46E-001 Pa-m3/mole)
Exper Database: 1.19E-06 atm-m3/mole (1.21E-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: 2.060E-006 atm-m3/mole (2.087E-001 Pa-m3/mole)
VP: 0.00447 mm Hg (source: MPBPVP)
WS: 429 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.31 (exp database)
Log Kaw used: -4.313 (exp database)
Log Koa (KOAWIN v1.10 estimate): 7.623
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6079
Biowin2 (Non-Linear Model) : 0.5152
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7115 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5173 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4312
Biowin6 (MITI Non-Linear Model): 0.4050
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0379
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): 26.8 Pa (0.201 mm Hg)
Log Koa (Koawin est ): 7.623
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.12E-007
Octanol/air (Koa) model: 1.03E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.04E-006
Mackay model : 8.96E-006
Octanol/air (Koa) model: 0.000824
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 40.6234 E-12 cm3/molecule-sec
Half-Life = 0.263 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.160 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
6.5E-006 (Junge-Pankow, Mackay avg)
0.000824 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1286 L/kg (MCI method)
Log Koc: 3.109 (MCI method)
Koc : 837.2 L/kg (Kow method)
Log Koc: 2.923 (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 = 1.851 (BCF = 70.95 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3031 days (HL = 0.4977 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.648 (BCF = 44.46)
Log BAF Arnot-Gobas method (upper trophic) = 1.648 (BAF = 44.46)
log Kow used: 3.31 (expkow database)
Volatilization from Water:
Henry LC: 1.19E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 604.3 hours (25.18 days)
Half-Life from Model Lake : 6695 hours (278.9 days)
Removal In Wastewater Treatment:
Total removal: 9.44 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 9.22 percent
Total to Air: 0.06 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.258 6.32 1000
Water 17.9 900 1000
Soil 80.5 1.8e+003 1000
Sediment 1.29 8.1e+003 0
Persistence Time: 1.07e+003 hr