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CAS Num: 000089-83-8
SMILES : Oc(c(ccc1C)C(C)C)c1
CHEM : Phenol, 5-methyl-2-(1-methylethyl)-
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) = 3.52
Log Kow (Exper. database match) = 3.30
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 236.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 38.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0167 (Modified Grain method)
VP (Pa, 25 deg C) : 2.23 (Modified Grain method)
MP (exp database): 51.5 deg C
BP (exp database): 232.5 deg C
VP (exp database): 2.20E-03 mm Hg (2.93E-001 Pa) at 25 deg C
Subcooled liquid VP: 0.00402 mm Hg (25 deg C, exp database VP )
: 0.536 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 437.4
log Kow used: 3.30 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 900 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 920.37 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.20E-006 atm-m3/mole (1.22E-001 Pa-m3/mole)
Group Method: 1.62E-006 atm-m3/mole (1.64E-001 Pa-m3/mole)
Exper Database: 4.83E-07 atm-m3/mole (4.89E-002 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: 7.547E-006 atm-m3/mole (7.647E-001 Pa-m3/mole)
VP: 0.0167 mm Hg (source: MPBPVP)
WS: 437 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.30 (exp database)
Log Kaw used: -4.705 (exp database)
Log Koa (KOAWIN v1.10 estimate): 8.005
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9012
Biowin2 (Non-Linear Model) : 0.9497
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7739 (weeks )
Biowin4 (Primary Survey Model) : 3.5336 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3866
Biowin6 (MITI Non-Linear Model): 0.4125
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0182
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): 0.536 Pa (0.00402 mm Hg)
Log Koa (Koawin est ): 8.005
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.6E-006
Octanol/air (Koa) model: 2.48E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000202
Mackay model : 0.000448
Octanol/air (Koa) model: 0.00198
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 107.2490 E-12 cm3/molecule-sec
Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.197 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000325 (Junge-Pankow, Mackay avg)
0.00198 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1467 L/kg (MCI method)
Log Koc: 3.167 (MCI method)
Koc : 826.6 L/kg (Kow method)
Log Koc: 2.917 (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 = 1.844 (BCF = 69.88 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7132 days (HL = 0.1936 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.766 (BCF = 58.37)
Log BAF Arnot-Gobas method (upper trophic) = 1.766 (BAF = 58.37)
log Kow used: 3.30 (expkow database)
Volatilization from Water:
Henry LC: 4.83E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1487 hours (61.96 days)
Half-Life from Model Lake : 1.632E+004 hours (680.2 days)
Removal In Wastewater Treatment:
Total removal: 9.25 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 9.07 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 0.233 2.39 1000
Water 24.4 360 1000
Soil 74.2 720 1000
Sediment 1.21 3.24e+003 0
Persistence Time: 470 hr