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CAS Number: 118-82-1
SMILES : Oc(c(cc(c1)Cc(cc(c(O)c2C(C)(C)C)C(C)(C)C)c2)C(C)(C)C)c1C(C)(C)C
CHEM : Phenol, 4,4 -methylenebis[2,6-bis(1,1-dimethylethyl)-
MOL FOR: C29 H44 O2
MOL WT : 424.67
------------------------------ 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) = 8.99
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 491.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 208.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.19E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.59E-009 (Modified Grain method)
BP (exp database): 289.05 @ 39.8 mm Hg deg C
Subcooled liquid VP: 1.05E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.4E-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): 0.0001707
log Kow used: 8.99 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00013684 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.31E-010 atm-m3/mole (2.34E-005 Pa-m3/mole)
Group Method: 3.30E-011 atm-m3/mole (3.34E-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: 3.895E-008 atm-m3/mole (3.947E-003 Pa-m3/mole)
VP: 1.19E-011 mm Hg (source: MPBPVP)
WS: 0.000171 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.99 (KowWin est)
Log Kaw used: -8.025 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.015
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0959
Biowin2 (Non-Linear Model) : 0.0005
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4501 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6321 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1702
Biowin6 (MITI Non-Linear Model): 0.0014
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.7978
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): 1.4E-007 Pa (1.05E-009 mm Hg)
Log Koa (Koawin est ): 17.015
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 21.4
Octanol/air (Koa) model: 2.54E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 35.6008 E-12 cm3/molecule-sec
Half-Life = 0.300 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.605 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.644E+007 L/kg (MCI method)
Log Koc: 7.562 (MCI method)
Koc : 1.704E+006 L/kg (Kow method)
Log Koc: 6.231 (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 = 2.925 (BCF = 842.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9916 days (HL = 9.808 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.304 (BCF = 20.12)
Log BAF Arnot-Gobas method (upper trophic) = 3.440 (BAF = 2752)
log Kow used: 8.99 (estimated)
Volatilization from Water:
Henry LC: 3.3E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.656E+007 hours (1.523E+006 days)
Half-Life from Model Lake : 3.989E+008 hours (1.662E+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 0.0145 7.21 1000
Water 1.06 4.32e+003 1000
Soil 51.2 8.64e+003 1000
Sediment 47.7 3.89e+004 0
Persistence Time: 1.15e+004 hr