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CAS Number: 35958-30-6
SMILES : Oc(c(cc(c1)C(C)(C)C)C(c(c(O)c(cc2C(C)(C)C)C(C)(C)C)c2)C)c1C(C)(C)C
CHEM : Phenol, 2,2 -ethylidenebis[4,6-bis(1,1-dimethylethyl)-
MOL FOR: C30 H46 O2
MOL WT : 438.70
------------------------------ 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) = 9.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 495.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 210.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.23E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 1.1E-009 (Modified Grain method)
Subcooled liquid VP: 7.71E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.03E-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): 0.000107
log Kow used: 9.13 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.8795e-005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.07E-010 atm-m3/mole (3.11E-005 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: 4.440E-008 atm-m3/mole (4.499E-003 Pa-m3/mole)
VP: 8.23E-012 mm Hg (source: MPBPVP)
WS: 0.000107 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.13 (KowWin est)
Log Kaw used: -7.901 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.031
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0893
Biowin2 (Non-Linear Model) : 0.0004
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4191 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6119 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1656
Biowin6 (MITI Non-Linear Model): 0.0014
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.8369
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): 1.03E-007 Pa (7.71E-010 mm Hg)
Log Koa (Koawin est ): 17.031
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 29.2
Octanol/air (Koa) model: 2.64E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 35.3097 E-12 cm3/molecule-sec
Half-Life = 0.303 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.635 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 : 6.087E+007 L/kg (MCI method)
Log Koc: 7.784 (MCI method)
Koc : 2.036E+006 L/kg (Kow method)
Log Koc: 6.309 (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 = 2.860 (BCF = 723.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.1156 days (HL = 13.05 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.291 (BCF = 19.55)
Log BAF Arnot-Gobas method (upper trophic) = 3.630 (BAF = 4269)
log Kow used: 9.13 (estimated)
Volatilization from Water:
Henry LC: 3.07E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.994E+006 hours (1.664E+005 days)
Half-Life from Model Lake : 4.358E+007 hours (1.816E+006 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.022 7.27 1000
Water 1.05 4.32e+003 1000
Soil 47.1 8.64e+003 1000
Sediment 51.8 3.89e+004 0
Persistence Time: 1.08e+004 hr