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 Number: 1522-46-9
SMILES : O=C(OCC)C(C(=O)C)C(C)C
CHEM : Butanoic acid, 2-acetyl-3-methyl-, ethyl ester
MOL FOR: C9 H16 O3
MOL WT : 172.23
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 1.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 205.77 (Adapted Stein & Brown method)
Melting Pt (deg C): -6.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.343 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 45.8 (Mean VP of Antoine & Grain methods)
BP (exp database): 201 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6596
log Kow used: 1.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 17322 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.66E-007 atm-m3/mole (3.71E-002 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: 1.178E-005 atm-m3/mole (1.194E+000 Pa-m3/mole)
VP: 0.343 mm Hg (source: MPBPVP)
WS: 6.6E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.12 (KowWin est)
Log Kaw used: -4.825 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.945
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8466
Biowin2 (Non-Linear Model) : 0.9851
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9363 (weeks )
Biowin4 (Primary Survey Model) : 3.8060 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6110
Biowin6 (MITI Non-Linear Model): 0.7579
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0080
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): 41.9 Pa (0.314 mm Hg)
Log Koa (Koawin est ): 5.945
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.17E-008
Octanol/air (Koa) model: 2.16E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.59E-006
Mackay model : 5.73E-006
Octanol/air (Koa) model: 1.73E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.2190 E-12 cm3/molecule-sec
Half-Life = 1.047 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.560 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.16E-006 (Junge-Pankow, Mackay avg)
1.73E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 11.02 L/kg (MCI method)
Log Koc: 1.042 (MCI method)
Koc : 47.27 L/kg (Kow method)
Log Koc: 1.675 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.249E-005 L/mol-sec
Kb Half-Life at pH 8: 675.915 years
Kb Half-Life at pH 7: 6759.149 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.408 (BCF = 2.558 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9520 days (HL = 0.01117 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.112 (BCF = 1.295)
Log BAF Arnot-Gobas method (upper trophic) = 0.112 (BAF = 1.295)
log Kow used: 1.12 (estimated)
Volatilization from Water:
Henry LC: 3.66E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2101 hours (87.53 days)
Half-Life from Model Lake : 2.303E+004 hours (959.4 days)
Removal In Wastewater Treatment:
Total removal: 1.92 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.81 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.85 25.1 1000
Water 36.9 360 1000
Soil 61.2 720 1000
Sediment 0.0846 3.24e+003 0
Persistence Time: 423 hr