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CAS Num: 000109-21-7
SMILES : O=C(OCCCC)CCC
CHEM : Butanoic acid, butyl ester
MOL FOR: C8 H16 O2
MOL WT : 144.22
------------------------------ 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) = 2.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 170.05 (Adapted Stein & Brown method)
Melting Pt (deg C): -32.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.76 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 235 (Mean VP of Antoine & Grain methods)
MP (exp database): -70.7 deg C
BP (exp database): 167.5 deg C
VP (exp database): 1.81E+00 mm Hg (2.41E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 308.7
log Kow used: 2.83 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 500 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 453.25 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.23E-004 atm-m3/mole (7.33E+001 Pa-m3/mole)
Group Method: 6.29E-004 atm-m3/mole (6.37E+001 Pa-m3/mole)
Exper Database: 6.87E-04 atm-m3/mole (6.96E+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: 1.082E-003 atm-m3/mole (1.096E+002 Pa-m3/mole)
VP: 1.76 mm Hg (source: MPBPVP)
WS: 309 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.83 (KowWin est)
Log Kaw used: -1.551 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.381
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9615
Biowin2 (Non-Linear Model) : 0.9990
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3190 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1377 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8747
Biowin6 (MITI Non-Linear Model): 0.9523
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6610
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): 241 Pa (1.81 mm Hg)
Log Koa (Koawin est ): 4.381
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.24E-008
Octanol/air (Koa) model: 5.9E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.49E-007
Mackay model : 9.94E-007
Octanol/air (Koa) model: 4.72E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.2395 E-12 cm3/molecule-sec
Half-Life = 1.714 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.571 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
7.22E-007 (Junge-Pankow, Mackay avg)
4.72E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 64.46 L/kg (MCI method)
Log Koc: 1.809 (MCI method)
Koc : 266 L/kg (Kow method)
Log Koc: 2.425 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.317E-002 L/mol-sec
Kb Half-Life at pH 8: 150.863 days
Kb Half-Life at pH 7: 4.130 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.533 (BCF = 34.14 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1528 days (HL = 0.07034 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.303 (BCF = 20.1)
Log BAF Arnot-Gobas method (upper trophic) = 1.303 (BAF = 20.1)
log Kow used: 2.83 (estimated)
Volatilization from Water:
Henry LC: 0.000687 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.249 hours
Half-Life from Model Lake : 125.2 hours (5.218 days)
Removal In Wastewater Treatment:
Total removal: 25.97 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 3.78 percent
Total to Air: 22.10 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 8.87 24.2 1000
Water 32.9 208 1000
Soil 58.1 416 1000
Sediment 0.13 1.87e+003 0
Persistence Time: 172 hr