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CAS Number: 6683-19-8
SMILES : CC(C)(C)(c2cc(cc(c2O)C(C)(C)C)CCC(=O)OCC(COC(=O)CCc3cc(c(c(c3)C(C)(C)
C)O)C(C)(C)C)(COC(=O)CCc4cc(c(c(c4)C(C)(C)C)O)C(C)(C)C)COC(=O)CCc1cc(
c(c(c1)C(C)(C)C)O)C(C)(C)C)
CHEM : Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 2,2-bis
[[3-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-1
MOL FOR: C73 H108 O12
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
------------------------------ EPI SUMMARY (v3.20) --------------------------
MOL WT : 1177.67
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 19.60
Log Kow (Exper. database match) = 1.36
Exper. Ref: CHEMFATE (2005)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1130.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.38E-031 (Modified Grain method)
VP (Pa, 25 deg C) : 9.84E-029 (Modified Grain method)
MP (exp database): 116.5 dec deg C
Subcooled liquid VP: 5.93E-030 mm Hg (25 deg C, Mod-Grain method)
: 7.91E-028 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.005154
log Kow used: 1.36 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.1777e-006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.24E-028 atm-m3/mole (2.27E-023 Pa-m3/mole)
Group Method: 2.50E-033 atm-m3/mole (2.54E-028 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: 3.007E-028 atm-m3/mole (3.046E-023 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 0.00515 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.36 (exp database)
Log Kaw used: -26.038 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 27.398
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0898
Biowin2 (Non-Linear Model) : 0.0009
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): -0.8254 (recalcitrant)
Biowin4 (Primary Survey Model) : 1.5682 (recalcitrant)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3029
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -4.1141
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): 7.91E-028 Pa (5.93E-030 mm Hg)
Log Koa (Koawin est ): 27.398
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.79E+021
Octanol/air (Koa) model: 6.14E+014
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 = 106.2830 E-12 cm3/molecule-sec
Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.208 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: 17.658 (MCI method)
Koc : 163.5 L/kg (Kow method)
Log Koc: 2.214 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.064E-001 L/mol-sec
Kb Half-Life at pH 8: 75.391 days
Kb Half-Life at pH 7: 2.064 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.342 (BCF = 2.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -5.8956 days (HL = 1.272e-006 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.128 (BCF = 1.344)
Log BAF Arnot-Gobas method (upper trophic) = 0.128 (BAF = 1.344)
log Kow used: 1.36 (expkow database)
Volatilization from Water:
Henry LC: 2.5E-033 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 8.037E+029 hours (3.349E+028 days)
Half-Life from Model Lake : 8.768E+030 hours (3.653E+029 days)
Removal In Wastewater Treatment:
Total removal: 1.94 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.85 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 1.68e-006 2.41 1000
Water 0.548 4.32e+003 1000
Soil 52.1 8.64e+003 1000
Sediment 47.4 3.89e+004 0
Persistence Time: 1.51e+004 hr