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CAS Number: 69777-64-6
SMILES : O=C(c1ccc(cc1)CCCCC)Oc2ccc(cc2)CC(CC)C
CHEM : Benzoic acid, 4-pentyl-, 4-(2-methylbutyl)phenyl ester, (S)-
MOL FOR: C23 H30 O2
MOL WT : 338.49
------------------------------ 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) = 7.99
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 417.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 147.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.8E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 2.4E-005 (Modified Grain method)
Subcooled liquid VP: 3.12E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000416 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.001081
log Kow used: 7.99 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00082827 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.51E-004 atm-m3/mole (1.53E+001 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: 7.416E-005 atm-m3/mole (7.514E+000 Pa-m3/mole)
VP: 1.8E-007 mm Hg (source: MPBPVP)
WS: 0.00108 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.99 (KowWin est)
Log Kaw used: -2.209 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.199
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9783
Biowin2 (Non-Linear Model) : 0.9949
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7400 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7203 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1514
Biowin6 (MITI Non-Linear Model): 0.0823
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6174
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): 0.000416 Pa (3.12E-006 mm Hg)
Log Koa (Koawin est ): 10.199
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00721
Octanol/air (Koa) model: 0.00388
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.207
Mackay model : 0.366
Octanol/air (Koa) model: 0.237
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.8337 E-12 cm3/molecule-sec
Half-Life = 0.568 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.815 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.286 (Junge-Pankow, Mackay avg)
0.237 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.167E+005 L/kg (MCI method)
Log Koc: 5.620 (MCI method)
Koc : 1.901E+005 L/kg (Kow method)
Log Koc: 5.279 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.143E-001 L/mol-sec
Kb Half-Life at pH 8: 70.159 days
Kb Half-Life at pH 7: 1.921 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.637 (BCF = 4331 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9252 days (HL = 8.417 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.192 (BCF = 155.7)
Log BAF Arnot-Gobas method (upper trophic) = 4.106 (BAF = 1.276e+004)
log Kow used: 7.99 (estimated)
Volatilization from Water:
Henry LC: 0.000151 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.011 hours
Half-Life from Model Lake : 252.6 hours (10.52 days)
Removal In Wastewater Treatment:
Total removal: 94.02 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.24 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 0.313 13.6 1000
Water 8.78 900 1000
Soil 57.3 1.8e+003 1000
Sediment 33.6 8.1e+003 0
Persistence Time: 1.66e+003 hr