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CAS Number: 67845-93-6
SMILES : O=C(OCCCCCCCCCCCCCCCC)c(cc(c(O)c1C(C)(C)C)C(C)(C)C)c1
CHEM : Benzoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, hexadecyl ester
MOL FOR: C31 H54 O3
MOL WT : 474.77
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 12.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 514.40 (Adapted Stein & Brown method)
Melting Pt (deg C): 219.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.2E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.61E-009 (Modified Grain method)
Subcooled liquid VP: 1.43E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.91E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.16e-007
log Kow used: 12.33 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.7477e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.69E-006 atm-m3/mole (1.71E-001 Pa-m3/mole)
Group Method: 1.81E-006 atm-m3/mole (1.84E-001 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: 6.462E-005 atm-m3/mole (6.548E+000 Pa-m3/mole)
VP: 1.2E-011 mm Hg (source: MPBPVP)
WS: 1.16E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 12.33 (KowWin est)
Log Kaw used: -4.161 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.491
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5521
Biowin2 (Non-Linear Model) : 0.4139
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2207 (months )
Biowin4 (Primary Survey Model) : 3.3936 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6034
Biowin6 (MITI Non-Linear Model): 0.3477
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2555
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): 1.91E-007 Pa (1.43E-009 mm Hg)
Log Koa (Koawin est ): 16.491
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 15.7
Octanol/air (Koa) model: 7.6E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 24.1400 E-12 cm3/molecule-sec
Half-Life = 0.443 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.317 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.442E+007 L/kg (MCI method)
Log Koc: 7.537 (MCI method)
Koc : 7.022E+007 L/kg (Kow method)
Log Koc: 7.846 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.517E-004 L/mol-sec
Kb Half-Life at pH 8: 23.078 years
Kb Half-Life at pH 7: 230.777 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.289 (BCF = 19.46 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.4232 days (HL = 26.5 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.038 (BCF = 0.9161)
Log BAF Arnot-Gobas method (upper trophic) = 1.202 (BAF = 15.91)
log Kow used: 12.33 (estimated)
Volatilization from Water:
Henry LC: 1.81E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 707 hours (29.46 days)
Half-Life from Model Lake : 7896 hours (329 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 0.16 10.6 1000
Water 11.7 1.44e+003 1000
Soil 87.9 2.88e+003 1000
Sediment 0.302 1.3e+004 0
Persistence Time: 1.98e+003 hr