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CAS Number: 32509-66-3
SMILES : Oc(ccc1C(c(ccc2O)cc2C(C)(C)C)(CC(=O)OCCOC(=O)CC(c(ccc3O)cc3C(C)(C)C)(
c(ccc4O)cc4C(C)(C)C)C)C)c(c1)C(C)(C)C
CHEM : Benzenepropanoic acid, 3-(1,1-dimethylethyl)- -[3-(1,1-dimethylethyl)
-4-hydroxyphenyl]-4-hydroxy- -methyl-, 1,2-ethaned
MOL FOR: C50 H66 O8
MOL WT : 795.08
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
Water Solubility (mg/L): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 13.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 845.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.46E-024 (Modified Grain method)
VP (Pa, 25 deg C) : 3.29E-022 (Modified Grain method)
Subcooled liquid VP: 1.26E-020 mm Hg (25 deg C, Mod-Grain method)
: 1.68E-018 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.597e-011
log Kow used: 13.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.9508e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.81E-025 atm-m3/mole (3.86E-020 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: 3.901E-014 atm-m3/mole (3.953E-009 Pa-m3/mole)
VP: 2.46E-024 mm Hg (source: MPBPVP)
WS: 6.6E-011 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 13.66 (KowWin est)
Log Kaw used: -22.808 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 36.468
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0770
Biowin2 (Non-Linear Model) : 0.0011
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.6754 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.3967 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0011
Biowin6 (MITI Non-Linear Model): 0.0004
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.6579
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): 1.68E-018 Pa (1.26E-020 mm Hg)
Log Koa (Koawin est ): 36.468
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.79E+012
Octanol/air (Koa) model: 7.21E+023
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 199.1485 E-12 cm3/molecule-sec
Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.645 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1E+010 L/kg (MCI method)
Log Koc: 11.423 (MCI method)
Koc : 1.04E+009 L/kg (Kow method)
Log Koc: 9.017 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.666E-002 L/mol-sec
Kb Half-Life at pH 8: 1.318 years
Kb Half-Life at pH 7: 13.181 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.637 (BCF = 4.332 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4348 days (HL = 2.722 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8948)
log Kow used: 13.66 (estimated)
Volatilization from Water:
Henry LC: 3.81E-025 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.333E+021 hours (1.805E+020 days)
Half-Life from Model Lake : 4.727E+022 hours (1.97E+021 days)
Removal In Wastewater Treatment:
Total removal: 94.04 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 0.000138 1.29 1000
Water 3.74 4.32e+003 1000
Soil 94.2 8.64e+003 1000
Sediment 2.11 3.89e+004 0
Persistence Time: 8.3e+003 hr