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CAS Num: 000136-60-7
SMILES : O=C(OCCCC)c(cccc1)c1
CHEM : Benzoic acid, butyl ester
MOL FOR: C11 H14 O2
MOL WT : 178.23
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.30
Log Kow (Exper. database match) = 3.84
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 252.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 21.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0268 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.57 (Mean VP of Antoine & Grain methods)
MP (exp database): -22.4 deg C
BP (exp database): 250.3 deg C
VP (exp database): 1.00E-02 mm Hg (1.33E+000 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 29.52
log Kow used: 3.84 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 59 mg/L (25 deg C)
Exper. Ref: HAAS,JM ET AL. (1975)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 111.99 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.12E-005 atm-m3/mole (8.23E+000 Pa-m3/mole)
Group Method: 4.88E-005 atm-m3/mole (4.95E+000 Pa-m3/mole)
Exper Database: 3.97E-05 atm-m3/mole (4.02E+000 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: 2.129E-004 atm-m3/mole (2.157E+001 Pa-m3/mole)
VP: 0.0268 mm Hg (source: MPBPVP)
WS: 29.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.84 (exp database)
Log Kaw used: -2.790 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.630
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0734
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2659 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0935 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7154
Biowin6 (MITI Non-Linear Model): 0.8501
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4296
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): 1.33 Pa (0.01 mm Hg)
Log Koa (Koawin est ): 6.630
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.25E-006
Octanol/air (Koa) model: 1.05E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.13E-005
Mackay model : 0.00018
Octanol/air (Koa) model: 8.38E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.1976 E-12 cm3/molecule-sec
Half-Life = 2.058 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 24.695 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000131 (Junge-Pankow, Mackay avg)
8.38E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 406.6 L/kg (MCI method)
Log Koc: 2.609 (MCI method)
Koc : 962.8 L/kg (Kow method)
Log Koc: 2.984 (Kow method)
Experimental Log Koc: 2.1 (database)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.204E-002 L/mol-sec
Kb Half-Life at pH 8: 250.370 days
Kb Half-Life at pH 7: 6.855 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.201 (BCF = 158.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9217 days (HL = 0.1198 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.682 (BCF = 48.05)
Log BAF Arnot-Gobas method (upper trophic) = 1.682 (BAF = 48.05)
log Kow used: 3.84 (expkow database)
Volatilization from Water:
Henry LC: 3.97E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 21.05 hours
Half-Life from Model Lake : 341.6 hours (14.23 days)
Removal In Wastewater Treatment:
Total removal: 24.74 percent
Total biodegradation: 0.26 percent
Total sludge adsorption: 22.86 percent
Total to Air: 1.62 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.19 49.4 1000
Water 25.8 208 1000
Soil 68.6 416 1000
Sediment 0.324 1.87e+003 0
Persistence Time: 285 hr