SMILES : O=C(OCC)CC(O)C
CHEM : Butanoic acid, 3-hydroxy-, ethyl ester
CAS NUM: 005405-41-4
MOL FOR: C6 H12 O3
MOL WT : 132.16
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 0.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 187.13 (Adapted Stein & Brown method)
Melting Pt (deg C): -16.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.18 (Mean VP of Antoine & Grain methods)
BP (exp database): 185 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.592e+005
log Kow used: 0.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.0054e+005 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.50E-008 atm-m3/mole
Group Method: 6.00E-009 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.966E-007 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.31 (KowWin est)
Log Kaw used: -6.212 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.522
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) : 0.8728
Biowin6 (MITI Non-Linear Model): 0.9507
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8677
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): 21.5 Pa (0.161 mm Hg)
Log Koa (Koawin est ): 6.522
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.4E-007
Octanol/air (Koa) model: 8.17E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.05E-006
Mackay model : 1.12E-005
Octanol/air (Koa) model: 6.53E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.6768 E-12 cm3/molecule-sec
Half-Life = 1.002 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.022 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 8.11E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1.022
Log Koc: 0.009
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 1.020E-001 L/mol-sec
Kb Half-Life at pH 8: 78.647 days
Kb Half-Life at pH 7: 2.153 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
log Kow used: 0.31 (estimated)
Volatilization from Water:
Henry LC: 6E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.683E+005 hours (7011 days)
Half-Life from Model Lake : 1.224E+006 hours (5.1E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.133 24 1000
Water 38.4 360 1000
Soil 61.4 720 1000
Sediment 0.0716 3.24e+003 0
Persistence Time: 566 hr