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CAS Number: 119-47-1
SMILES : Oc(c(cc(c1)C)Cc(c(O)c(cc2C)C(C)(C)C)c2)c1C(C)(C)C
CHEM : Phenol, 2,2 -methylenebis[6-(1,1-dimethylethyl)-4-methyl-
MOL FOR: C23 H32 O2
MOL WT : 340.51
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 7.97
Log Kow (Exper. database match) = 6.25
Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 444.75 (Adapted Stein & Brown method)
Melting Pt (deg C): 186.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.48E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 3.3E-007 (Modified Grain method)
MP (exp database): 123 deg C
Subcooled liquid VP: 2.34E-008 mm Hg (25 deg C, Mod-Grain method)
: 3.12E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1235
log Kow used: 6.25 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 0.02 mg/L (25 deg C)
Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.030205 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.22E-011 atm-m3/mole (4.28E-006 Pa-m3/mole)
Group Method: 7.92E-012 atm-m3/mole (8.02E-007 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: 8.997E-009 atm-m3/mole (9.116E-004 Pa-m3/mole)
VP: 2.48E-009 mm Hg (source: MPBPVP)
WS: 0.124 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.25 (exp database)
Log Kaw used: -8.763 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.013
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6132
Biowin2 (Non-Linear Model) : 0.1513
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9107 (months )
Biowin4 (Primary Survey Model) : 2.9234 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0254
Biowin6 (MITI Non-Linear Model): 0.0116
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3954
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): 3.12E-006 Pa (2.34E-008 mm Hg)
Log Koa (Koawin est ): 15.013
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.962
Octanol/air (Koa) model: 253
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.972
Mackay model : 0.987
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 40.8578 E-12 cm3/molecule-sec
Half-Life = 0.262 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.141 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.98 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.989E+006 L/kg (MCI method)
Log Koc: 6.299 (MCI method)
Koc : 5.198E+004 L/kg (Kow method)
Log Koc: 4.716 (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 = 3.569 (BCF = 3705 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3277 days (HL = 0.4703 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.511 (BCF = 324.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.553 (BAF = 357.7)
log Kow used: 6.25 (expkow database)
Volatilization from Water:
Henry LC: 7.92E-012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.364E+008 hours (5.684E+006 days)
Half-Life from Model Lake : 1.488E+009 hours (6.201E+007 days)
Removal In Wastewater Treatment:
Total removal: 92.97 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.20 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 0.000181 6.28 1000
Water 1.4 1.44e+003 1000
Soil 43.7 2.88e+003 1000
Sediment 54.9 1.3e+004 0
Persistence Time: 6.01e+003 hr