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: 999-10-0
SMILES : OCCCC(=O)OCC
CHEM : Butanoic acid, 4-hydroxy-, ethyl ester
MOL FOR: C6 H12 O3
MOL WT : 132.16
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 0.38
Log Kow (Exper. database match) = 0.43
Exper. Ref: SANGSTER (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 205.72 (Adapted Stein & Brown method)
Melting Pt (deg C): -3.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0522 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 6.96 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.252e+005
log Kow used: 0.43 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.1966e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.50E-008 atm-m3/mole (1.52E-003 Pa-m3/mole)
Group Method: 3.62E-009 atm-m3/mole (3.67E-004 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: 7.250E-008 atm-m3/mole (7.346E-003 Pa-m3/mole)
VP: 0.0522 mm Hg (source: MPBPVP)
WS: 1.25E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.43 (exp database)
Log Kaw used: -6.212 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.642
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0175
Biowin2 (Non-Linear Model) : 0.9982
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2073 (weeks )
Biowin4 (Primary Survey Model) : 4.0155 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0219
Biowin6 (MITI Non-Linear Model): 0.9801
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1651
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): 6.28 Pa (0.0471 mm Hg)
Log Koa (Koawin est ): 6.642
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.78E-007
Octanol/air (Koa) model: 1.08E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.73E-005
Mackay model : 3.82E-005
Octanol/air (Koa) model: 8.61E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.5917 E-12 cm3/molecule-sec
Half-Life = 1.409 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.907 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.77E-005 (Junge-Pankow, Mackay avg)
8.61E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.701 L/kg (MCI method)
Log Koc: 0.231 (MCI method)
Koc : 4.852 L/kg (Kow method)
Log Koc: 0.686 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.2240 days (HL = 0.00597 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.023 (BCF = 0.9473)
Log BAF Arnot-Gobas method (upper trophic) = -0.023 (BAF = 0.9473)
log Kow used: 0.43 (expkow database)
Volatilization from Water:
Henry LC: 3.62E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.859E+005 hours (7747 days)
Half-Life from Model Lake : 2.028E+006 hours (8.452E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 0.0814 33.8 1000
Water 37.2 360 1000
Soil 62.7 720 1000
Sediment 0.0706 3.24e+003 0
Persistence Time: 583 hr