This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Num: 000105-54-4
SMILES : O=C(OCC)CCC
CHEM : Butanoic acid, ethyl ester
MOL FOR: C6 H12 O2
MOL WT : 116.16
------------------------------ 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) = 1.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 125.79 (Adapted Stein & Brown method)
Melting Pt (deg C): -56.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 14.6 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.95E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -98 deg C
BP (exp database): 121.5 deg C
VP (exp database): 1.28E+01 mm Hg (1.71E+003 Pa) at 20 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2745
log Kow used: 1.85 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 4900 mg/L (20 deg C)
Exper. Ref: RIDDICK,JA ET AL. (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4329.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.10E-004 atm-m3/mole (4.16E+001 Pa-m3/mole)
Group Method: 3.15E-004 atm-m3/mole (3.19E+001 Pa-m3/mole)
Exper Database: 3.99E-04 atm-m3/mole (4.04E+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: 8.129E-004 atm-m3/mole (8.237E+001 Pa-m3/mole)
VP: 14.6 mm Hg (source: MPBPVP)
WS: 2.75E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.85 (KowWin est)
Log Kaw used: -1.787 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.637
Log Koa (experimental database): 3.560
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8664
Biowin2 (Non-Linear Model) : 0.9957
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0827 (weeks )
Biowin4 (Primary Survey Model) : 3.9091 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8594
Biowin6 (MITI Non-Linear Model): 0.9501
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9268
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): 1.71E+003 Pa (12.8 mm Hg)
Log Koa (Exp database): 3.560
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.76E-009
Octanol/air (Koa) model: 8.91E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.35E-008
Mackay model : 1.41E-007
Octanol/air (Koa) model: 7.13E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.3339 E-12 cm3/molecule-sec
Half-Life = 3.208 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 38.499 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.02E-007 (Junge-Pankow, Mackay avg)
7.13E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 19.41 L/kg (MCI method)
Log Koc: 1.288 (MCI method)
Koc : 76.35 L/kg (Kow method)
Log Koc: 1.883 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.266E-002 L/mol-sec
Kb Half-Life at pH 8: 128.021 days
Kb Half-Life at pH 7: 3.505 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.885 (BCF = 7.678 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4652 days (HL = 0.03426 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.628 (BCF = 4.243)
Log BAF Arnot-Gobas method (upper trophic) = 0.628 (BAF = 4.243)
log Kow used: 1.85 (estimated)
Volatilization from Water:
Henry LC: 0.000399 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.681 hours
Half-Life from Model Lake : 119.6 hours (4.984 days)
Removal In Wastewater Treatment:
Total removal: 17.07 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 1.78 percent
Total to Air: 15.21 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 13.7 52 1000
Water 39.8 360 1000
Soil 46.4 720 1000
Sediment 0.105 3.24e+003 0
Persistence Time: 208 hr