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CAS Number: 38444-13-2
SMILES : O=C(Oc(ccc(c1)CCCCC)c1)c(ccc(OC)c2)c2
CHEM : Benzoic acid, 4-methoxy-, 4-pentylphenyl ester
MOL FOR: C19 H22 O3
MOL WT : 298.39
------------------------------ 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) = 5.64
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 390.09 (Adapted Stein & Brown method)
Melting Pt (deg C): 133.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.17E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000156 (Modified Grain method)
Subcooled liquid VP: 1.45E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00193 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1924
log Kow used: 5.64 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.09665 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.60E-006 atm-m3/mole (2.64E-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: 2.388E-006 atm-m3/mole (2.419E-001 Pa-m3/mole)
VP: 1.17E-006 mm Hg (source: MPBPVP)
WS: 0.192 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.64 (KowWin est)
Log Kaw used: -3.973 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.613
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0747
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8454 (weeks )
Biowin4 (Primary Survey Model) : 3.9239 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5225
Biowin6 (MITI Non-Linear Model): 0.4612
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0982
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00193 Pa (1.45E-005 mm Hg)
Log Koa (Koawin est ): 9.613
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00155
Octanol/air (Koa) model: 0.00101
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0531
Mackay model : 0.11
Octanol/air (Koa) model: 0.0745
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.2823 E-12 cm3/molecule-sec
Half-Life = 0.365 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.383 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0818 (Junge-Pankow, Mackay avg)
0.0745 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.637E+004 L/kg (MCI method)
Log Koc: 4.214 (MCI method)
Koc : 1.084E+004 L/kg (Kow method)
Log Koc: 4.035 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.781E-001 L/mol-sec
Kb Half-Life at pH 8: 28.846 days
Kb Half-Life at pH 7: 288.458 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.387 (BCF = 2436 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3145 days (HL = 2.063 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.888 (BCF = 772.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.927 (BAF = 845.3)
log Kow used: 5.64 (estimated)
Volatilization from Water:
Henry LC: 2.6E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 390.7 hours (16.28 days)
Half-Life from Model Lake : 4408 hours (183.6 days)
Removal In Wastewater Treatment:
Total removal: 89.81 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 89.05 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.699 8.77 1000
Water 21.1 360 1000
Soil 68.3 720 1000
Sediment 9.91 3.24e+003 0
Persistence Time: 521 hr