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CAS Number: 1817-68-1
SMILES : Oc(c(cc(c1)C)C(c(cccc2)c2)C)c1C(c(cccc3)c3)C
CHEM : Phenol, 4-methyl-2,6-bis(1-phenylethyl)-
MOL FOR: C23 H24 O1
MOL WT : 316.45
------------------------------ 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) = 5.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 433.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 164.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.32E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.11E-006 (Modified Grain method)
Subcooled liquid VP: 2.24E-007 mm Hg (25 deg C, Mod-Grain method)
: 2.98E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.7164
log Kow used: 5.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.013073 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.65E-009 atm-m3/mole (8.77E-004 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: 4.836E-009 atm-m3/mole (4.900E-004 Pa-m3/mole)
VP: 8.32E-009 mm Hg (source: MPBPVP)
WS: 0.716 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: -6.451 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.971
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1329
Biowin2 (Non-Linear Model) : 0.9915
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3757 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2351 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0437
Biowin6 (MITI Non-Linear Model): 0.0217
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4856
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): 2.99E-005 Pa (2.24E-007 mm Hg)
Log Koa (Koawin est ): 11.971
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.1
Octanol/air (Koa) model: 0.23
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.784
Mackay model : 0.889
Octanol/air (Koa) model: 0.948
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.4667 E-12 cm3/molecule-sec
Half-Life = 0.320 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.835 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.837 (Junge-Pankow, Mackay avg)
0.948 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.447E+006 L/kg (MCI method)
Log Koc: 6.537 (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 v3.01):
Log BCF from regression-based method = 3.312 (BCF = 2050 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4052 days (HL = 0.3933 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.194 (BCF = 156.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.195 (BAF = 156.8)
log Kow used: 5.52 (estimated)
Volatilization from Water:
Henry LC: 8.65E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.204E+005 hours (5017 days)
Half-Life from Model Lake : 1.314E+006 hours (5.474E+004 days)
Removal In Wastewater Treatment:
Total removal: 88.53 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 87.78 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 0.0546 7.67 1000
Water 1.9 900 1000
Soil 34.7 1.8e+003 1000
Sediment 63.3 8.1e+003 0
Persistence Time: 3.46e+003 hr