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CAS Num: 017373-84-1
SMILES : CCCCOC(=O)CC(=O)OCC
CHEM : Propanedioic acid, butyl ethyl ester
MOL FOR: C9 H16 O4
MOL WT : 188.23
------------------------------ 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) = 1.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 207.00 (Adapted Stein & Brown method)
Melting Pt (deg C): -60.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.254 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 33.8 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1249
log Kow used: 1.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2227.2 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.30E-006 atm-m3/mole (1.31E-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: 5.037E-005 atm-m3/mole (5.103E+000 Pa-m3/mole)
VP: 0.254 mm Hg (source: MPBPVP)
WS: 1.25E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.88 (KowWin est)
Log Kaw used: -4.275 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.155
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1147
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3620 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3032 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0875
Biowin6 (MITI Non-Linear Model): 0.9848
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8329
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): 31.1 Pa (0.233 mm Hg)
Log Koa (Koawin est ): 6.155
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.66E-008
Octanol/air (Koa) model: 3.51E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.49E-006
Mackay model : 7.73E-006
Octanol/air (Koa) model: 2.81E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.3187 E-12 cm3/molecule-sec
Half-Life = 1.693 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.313 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.61E-006 (Junge-Pankow, Mackay avg)
2.81E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 17.34 L/kg (MCI method)
Log Koc: 1.239 (MCI method)
Koc : 68.2 L/kg (Kow method)
Log Koc: 1.834 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.578E+000 L/mol-sec
Kb Half-Life at pH 8: 1.752 days
Kb Half-Life at pH 7: 17.524 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.906 (BCF = 8.057 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.3183 days (HL = 0.004805 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.300 (BCF = 1.995)
Log BAF Arnot-Gobas method (upper trophic) = 0.300 (BAF = 1.995)
log Kow used: 1.88 (estimated)
Volatilization from Water:
Henry LC: 1.3E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 619.3 hours (25.8 days)
Half-Life from Model Lake : 6871 hours (286.3 days)
Removal In Wastewater Treatment:
Total removal: 2.22 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.05 percent
Total to Air: 0.07 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.27 40.6 1000
Water 33.6 208 1000
Soil 62 416 1000
Sediment 0.0798 1.87e+003 0
Persistence Time: 274 hr