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CAS Number: 599-64-4
SMILES : Oc(ccc(c1)C(c(cccc2)c2)(C)C)c1
CHEM : Phenol, 4-(1-methyl-1-phenylethyl)-
MOL FOR: C15 H16 O1
MOL WT : 212.29
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 4.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 327.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 102.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.93E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00391 (Modified Grain method)
MP (exp database): 74-76 deg C
BP (exp database): 335 deg C
VP (exp database): 5.94E-05 mm Hg (7.92E-003 Pa) at 25 deg C
Subcooled liquid VP: 0.000181 mm Hg (25 deg C, exp database VP )
: 0.0242 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 43.27
log Kow used: 4.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 23.519 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.80E-008 atm-m3/mole (8.92E-003 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.891E-007 atm-m3/mole (1.917E-002 Pa-m3/mole)
VP: 2.93E-005 mm Hg (source: MPBPVP)
WS: 43.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.12 (KowWin est)
Log Kaw used: -5.444 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.564
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7064
Biowin2 (Non-Linear Model) : 0.7268
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5963 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4326 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2872
Biowin6 (MITI Non-Linear Model): 0.1686
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2173
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): 0.0241 Pa (0.000181 mm Hg)
Log Koa (Koawin est ): 9.564
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000124
Octanol/air (Koa) model: 0.000899
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00447
Mackay model : 0.00985
Octanol/air (Koa) model: 0.0671
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 44.7519 E-12 cm3/molecule-sec
Half-Life = 0.239 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.868 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00716 (Junge-Pankow, Mackay avg)
0.0671 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.933E+004 L/kg (MCI method)
Log Koc: 4.467 (MCI method)
Koc : 2349 L/kg (Kow method)
Log Koc: 3.371 (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 v3.01):
Log BCF from regression-based method = 2.387 (BCF = 244.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1564 days (HL = 0.6975 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.387 (BCF = 243.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.387 (BAF = 243.6)
log Kow used: 4.12 (estimated)
Volatilization from Water:
Henry LC: 8.8E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9695 hours (404 days)
Half-Life from Model Lake : 1.059E+005 hours (4412 days)
Removal In Wastewater Treatment:
Total removal: 35.83 percent
Total biodegradation: 0.37 percent
Total sludge adsorption: 35.46 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.141 5.74 1000
Water 11.8 900 1000
Soil 68.3 1.8e+003 1000
Sediment 19.8 8.1e+003 0
Persistence Time: 1.48e+003 hr