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: 5150-93-6
SMILES : O=C(OCCCC)CCC(=O)O
CHEM : Butanedioic acid, monobutyl ester
MOL FOR: C8 H14 O4
MOL WT : 174.20
------------------------------ 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) = 1.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 282.79 (Adapted Stein & Brown method)
Melting Pt (deg C): 70.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00484 (Modified Grain method)
VP (Pa, 25 deg C) : 0.646 (Modified Grain method)
MP (exp database): 8.6 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6375
log Kow used: 1.59 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 17395 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.05E-009 atm-m3/mole (4.10E-004 Pa-m3/mole)
Group Method: 4.35E-010 atm-m3/mole (4.41E-005 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: 1.740E-007 atm-m3/mole (1.763E-002 Pa-m3/mole)
VP: 0.00484 mm Hg (source: MPBPVP)
WS: 6.38E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.59 (KowWin est)
Log Kaw used: -6.781 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.371
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0199
Biowin2 (Non-Linear Model) : 0.9992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.6174 (days-weeks )
Biowin4 (Primary Survey Model) : 4.4800 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9663
Biowin6 (MITI Non-Linear Model): 0.9625
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9274
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): 0.645 Pa (0.00484 mm Hg)
Log Koa (Koawin est ): 8.371
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.65E-006
Octanol/air (Koa) model: 5.77E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000168
Mackay model : 0.000372
Octanol/air (Koa) model: 0.00459
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.3050 E-12 cm3/molecule-sec
Half-Life = 1.696 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.357 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00027 (Junge-Pankow, Mackay avg)
0.00459 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 9.324 L/kg (Kow method)
Log Koc: 0.970 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 7.490E-002 L/mol-sec
Kb Half-Life at pH 8: 107.098 days
Kb Half-Life at pH 7: 2.932 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4746 days (HL = 0.03353 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.469 (BCF = 2.945)
Log BAF Arnot-Gobas method (upper trophic) = 0.469 (BAF = 2.945)
log Kow used: 1.59 (estimated)
Volatilization from Water:
Henry LC: 4.35E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.776E+006 hours (7.402E+004 days)
Half-Life from Model Lake : 1.938E+007 hours (8.075E+005 days)
Removal In Wastewater Treatment:
Total removal: 2.00 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.91 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0143 40.7 1000
Water 28.1 208 1000
Soil 71.8 416 1000
Sediment 0.0592 1.87e+003 0
Persistence Time: 414 hr