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CAS Number: 61167-58-6
SMILES : O=C(Oc1c(cc(cc1C(C)(C)C)C)Cc2cc(cc(c2O)C(C)(C)C)C)C=C
CHEM : 2-Propenoic acid, 2-(1,1-dimethylethyl)-6-[[3-(1,1-dimethylethyl)-2-h
ydroxy-5-methylphenyl]methyl]-4-methylphenyl ester
MOL FOR: C26 H34 O3
MOL WT : 394.56
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 8.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 470.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 198.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.47E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 4.62E-008 (Modified Grain method)
Subcooled liquid VP: 2.34E-008 mm Hg (25 deg C, Mod-Grain method)
: 3.12E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0008429
log Kow used: 8.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0020437 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Acrylates
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.57E-009 atm-m3/mole (2.61E-004 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: 2.137E-007 atm-m3/mole (2.166E-002 Pa-m3/mole)
VP: 3.47E-010 mm Hg (source: MPBPVP)
WS: 0.000843 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.40 (KowWin est)
Log Kaw used: -6.979 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.379
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6458
Biowin2 (Non-Linear Model) : 0.6635
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8750 (months )
Biowin4 (Primary Survey Model) : 3.0347 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1627
Biowin6 (MITI Non-Linear Model): 0.0187
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5249
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): 3.12E-006 Pa (2.34E-008 mm Hg)
Log Koa (Koawin est ): 15.379
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.962
Octanol/air (Koa) model: 587
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.972
Mackay model : 0.987
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 51.2069 E-12 cm3/molecule-sec
Half-Life = 0.209 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.507 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.98 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.274E+006 L/kg (MCI method)
Log Koc: 6.105 (MCI method)
Koc : 4.706E+005 L/kg (Kow method)
Log Koc: 5.673 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.762E-001 L/mol-sec
Kb Half-Life at pH 8: 45.518 days
Kb Half-Life at pH 7: 1.246 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.216 (BCF = 1644 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2034 days (HL = 1.597 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.122 (BCF = 13.24)
Log BAF Arnot-Gobas method (upper trophic) = 1.846 (BAF = 70.08)
log Kow used: 8.40 (estimated)
Volatilization from Water:
Henry LC: 2.57E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.525E+005 hours (1.886E+004 days)
Half-Life from Model Lake : 4.937E+006 hours (2.057E+005 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.0552 4.86 1000
Water 5.78 1.44e+003 1000
Soil 56 2.88e+003 1000
Sediment 38.2 1.3e+004 0
Persistence Time: 3.01e+003 hr