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CAS Number: 125643-61-0
SMILES : O=C(CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)OCC(CC)CCC
CHEM : Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, C7-9-br
anched alkyl esters
MOL FOR: C24 H40 O3
MOL WT : 376.58
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 7.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 426.18 (Adapted Stein & Brown method)
Melting Pt (deg C): 164.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.3E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.73E-006 (Modified Grain method)
Subcooled liquid VP: 3.55E-007 mm Hg (25 deg C, Mod-Grain method)
: 4.73E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.002721
log Kow used: 7.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0056438 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.14E-008 atm-m3/mole (7.23E-003 Pa-m3/mole)
Group Method: 1.86E-008 atm-m3/mole (1.88E-003 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: 2.367E-006 atm-m3/mole (2.399E-001 Pa-m3/mole)
VP: 1.3E-008 mm Hg (source: MPBPVP)
WS: 0.00272 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.93 (KowWin est)
Log Kaw used: -5.535 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.465
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5451
Biowin2 (Non-Linear Model) : 0.4452
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0645 (months )
Biowin4 (Primary Survey Model) : 3.1977 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2954
Biowin6 (MITI Non-Linear Model): 0.0916
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5649
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): 4.73E-005 Pa (3.55E-007 mm Hg)
Log Koa (Koawin est ): 13.465
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0634
Octanol/air (Koa) model: 7.16
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.696
Mackay model : 0.835
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.3318 E-12 cm3/molecule-sec
Half-Life = 0.378 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.530 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.766 (Junge-Pankow, Mackay avg)
0.998 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.655E+005 L/kg (MCI method)
Log Koc: 5.668 (MCI method)
Koc : 2.586E+005 L/kg (Kow method)
Log Koc: 5.413 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.384E-002 L/mol-sec
Kb Half-Life at pH 8: 182.971 days
Kb Half-Life at pH 7: 5.009 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.444 (BCF = 2782 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0573 days (HL = 0.8763 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.302 (BCF = 20.07)
Log BAF Arnot-Gobas method (upper trophic) = 1.620 (BAF = 41.71)
log Kow used: 7.93 (estimated)
Volatilization from Water:
Henry LC: 1.86E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.109E+004 hours (2545 days)
Half-Life from Model Lake : 6.666E+005 hours (2.777E+004 days)
Removal In Wastewater Treatment:
Total removal: 94.01 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 0.073 9.06 1000
Water 5.62 1.44e+003 1000
Soil 59.1 2.88e+003 1000
Sediment 35.2 1.3e+004 0
Persistence Time: 3.18e+003 hr