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CAS Number: 88-24-4
SMILES : Oc(c(cc(c1)CC)Cc(c(O)c(cc2CC)C(C)(C)C)c2)c1C(C)(C)C
CHEM : Phenol, 2,2 -methylenebis[6-(1,1-dimethylethyl)-4-ethyl-
MOL FOR: C25 H36 O2
MOL WT : 368.56
------------------------------ 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) = 8.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 467.96 (Adapted Stein & Brown method)
Melting Pt (deg C): 197.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.85E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 7.8E-008 (Modified Grain method)
MP (exp database): 119-122 deg C
Subcooled liquid VP: 5E-009 mm Hg (25 deg C, Mod-Grain method)
: 6.66E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0004124
log Kow used: 8.95 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0027569 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.44E-011 atm-m3/mole (7.53E-006 Pa-m3/mole)
Group Method: 1.90E-011 atm-m3/mole (1.92E-006 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: 6.879E-007 atm-m3/mole (6.970E-002 Pa-m3/mole)
VP: 5.85E-010 mm Hg (source: MPBPVP)
WS: 0.000412 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.95 (KowWin est)
Log Kaw used: -8.517 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.467
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5999
Biowin2 (Non-Linear Model) : 0.1069
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8487 (months )
Biowin4 (Primary Survey Model) : 2.8829 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2516
Biowin6 (MITI Non-Linear Model): 0.0023
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0546
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): 6.67E-007 Pa (5E-009 mm Hg)
Log Koa (Koawin est ): 17.467
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.5
Octanol/air (Koa) model: 7.19E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.994
Mackay model : 0.997
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 40.9402 E-12 cm3/molecule-sec
Half-Life = 0.261 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.135 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.996 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.237E+006 L/kg (MCI method)
Log Koc: 6.860 (MCI method)
Koc : 1.619E+006 L/kg (Kow method)
Log Koc: 6.209 (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 = 2.946 (BCF = 883.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4220 days (HL = 2.643 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.827 (BCF = 6.71)
Log BAF Arnot-Gobas method (upper trophic) = 1.928 (BAF = 84.71)
log Kow used: 8.95 (estimated)
Volatilization from Water:
Henry LC: 1.9E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.916E+007 hours (2.465E+006 days)
Half-Life from Model Lake : 6.454E+008 hours (2.689E+007 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.00176 6.27 1000
Water 3.68 1.44e+003 1000
Soil 58.4 2.88e+003 1000
Sediment 37.9 1.3e+004 0
Persistence Time: 4.44e+003 hr