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CAS Number: 69777-61-3
SMILES : O=C(c1ccc(cc1)OCCCCCCCC)Oc2ccc(cc2)CC(CC)C
CHEM : Benzoic acid, 4-(octyloxy)-, 4-(2-methylbutyl)phenyl ester, (S)-
MOL FOR: C26 H36 O3
MOL WT : 396.57
------------------------------ 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) = 9.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 464.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 183.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.74E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 6.32E-007 (Modified Grain method)
Subcooled liquid VP: 2.16E-007 mm Hg (25 deg C, Mod-Grain method)
: 2.88E-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): 6.604e-005
log Kow used: 9.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.7485e-005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.89E-005 atm-m3/mole (1.92E+000 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: 3.745E-005 atm-m3/mole (3.795E+000 Pa-m3/mole)
VP: 4.74E-009 mm Hg (source: MPBPVP)
WS: 6.6E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.00 (KowWin est)
Log Kaw used: -3.112 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.112
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0279
Biowin2 (Non-Linear Model) : 0.9978
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6284 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7822 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4272
Biowin6 (MITI Non-Linear Model): 0.2843
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2137
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): 2.88E-005 Pa (2.16E-007 mm Hg)
Log Koa (Koawin est ): 12.112
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.104
Octanol/air (Koa) model: 0.318
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.79
Mackay model : 0.893
Octanol/air (Koa) model: 0.962
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 46.7259 E-12 cm3/molecule-sec
Half-Life = 0.229 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.747 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.841 (Junge-Pankow, Mackay avg)
0.962 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9.623E+005 L/kg (MCI method)
Log Koc: 5.983 (MCI method)
Koc : 7.827E+005 L/kg (Kow method)
Log Koc: 5.894 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.562E-002 L/mol-sec
Kb Half-Life at pH 8: 175.826 days
Kb Half-Life at pH 7: 4.814 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.547 (BCF = 352.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.2715 days (HL = 18.68 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.556 (BCF = 35.97)
Log BAF Arnot-Gobas method (upper trophic) = 4.134 (BAF = 1.362e+004)
log Kow used: 9.00 (estimated)
Volatilization from Water:
Henry LC: 1.89E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 63.72 hours (2.655 days)
Half-Life from Model Lake : 862.1 hours (35.92 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 0.152 5.49 1000
Water 13.1 900 1000
Soil 72.3 1.8e+003 1000
Sediment 14.4 8.1e+003 0
Persistence Time: 1.36e+003 hr