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CAS Number: 32687-78-8
SMILES : O=C(NNC(=O)CCc(cc(c(O)c1C(C)(C)C)C(C)(C)C)c1)CCc(cc(c(O)c2C(C)(C)C)C(
C)(C)C)c2
CHEM : Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 2-[3-[3
,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-1-oxopr
MOL FOR: C34 H52 N2 O4
MOL WT : 552.80
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 v1.67 estimate) = 7.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 741.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 325.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.04E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 1.38E-018 (Modified Grain method)
Subcooled liquid VP: 2.57E-017 mm Hg (25 deg C, Mod-Grain method)
: 3.42E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.0002751
log Kow used: 7.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.026659 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Hydrazines
Amides
Phenols, Poly
Phenol Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.33E-018 atm-m3/mole (1.34E-013 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: 2.750E-017 atm-m3/mole (2.786E-012 Pa-m3/mole)
VP: 1.04E-020 mm Hg (source: MPBPVP)
WS: 0.000275 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.79 (KowWin est)
Log Kaw used: -16.265 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 24.055
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0896
Biowin2 (Non-Linear Model) : 0.0002
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.0921 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.3787 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.8813
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.8676
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): 3.43E-015 Pa (2.57E-017 mm Hg)
Log Koa (Koawin est ): 24.055
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.75E+008
Octanol/air (Koa) model: 2.79E+011
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 = 54.6753 E-12 cm3/molecule-sec
Half-Life = 0.196 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.348 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 : 5.511E+007 L/kg (MCI method)
Log Koc: 7.741 (MCI method)
Koc : 3.632E+005 L/kg (Kow method)
Log Koc: 5.560 (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 v3.00):
Log BCF from regression-based method = 3.514 (BCF = 3264 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1839 days (HL = 1.527 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.663 (BCF = 46.05)
Log BAF Arnot-Gobas method (upper trophic) = 2.256 (BAF = 180.4)
log Kow used: 7.79 (estimated)
Volatilization from Water:
Henry LC: 1.33E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.035E+015 hours (4.313E+013 days)
Half-Life from Model Lake : 1.129E+016 hours (4.705E+014 days)
Removal In Wastewater Treatment:
Total removal: 94.00 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.23 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 0.0137 4.69 1000
Water 0.682 4.32e+003 1000
Soil 43.1 8.64e+003 1000
Sediment 56.2 3.89e+004 0
Persistence Time: 1.17e+004 hr