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CAS Number: 54723-19-2
SMILES : O=C(OCCCC)CCCC(=O)C
CHEM : Hexanoic acid, 5-oxo-, butyl ester
MOL FOR: C10 H18 O3
MOL WT : 186.25
------------------------------ 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) = 1.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 246.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 26.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0305 (Modified Grain method)
VP (Pa, 25 deg C) : 4.07 (Modified Grain method)
Subcooled liquid VP: 0.0312 mm Hg (25 deg C, Mod-Grain method)
: 4.16 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1608
log Kow used: 1.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1936.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.86E-007 atm-m3/mole (4.93E-002 Pa-m3/mole)
Group Method: 8.29E-008 atm-m3/mole (8.40E-003 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: 4.648E-006 atm-m3/mole (4.710E-001 Pa-m3/mole)
VP: 0.0305 mm Hg (source: MPBPVP)
WS: 1.61E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.76 (KowWin est)
Log Kaw used: -4.702 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.462
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9483
Biowin2 (Non-Linear Model) : 0.9971
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2036 (weeks )
Biowin4 (Primary Survey Model) : 4.0548 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9168
Biowin6 (MITI Non-Linear Model): 0.9545
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2951
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): 4.16 Pa (0.0312 mm Hg)
Log Koa (Koawin est ): 6.462
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.21E-007
Octanol/air (Koa) model: 7.11E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.6E-005
Mackay model : 5.77E-005
Octanol/air (Koa) model: 5.69E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.3674 E-12 cm3/molecule-sec
Half-Life = 1.032 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.380 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.19E-005 (Junge-Pankow, Mackay avg)
5.69E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 24.38 L/kg (MCI method)
Log Koc: 1.387 (MCI method)
Koc : 106.8 L/kg (Kow method)
Log Koc: 2.029 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.317E-002 L/mol-sec
Kb Half-Life at pH 8: 150.863 days
Kb Half-Life at pH 7: 4.130 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.829 (BCF = 6.745 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7446 days (HL = 0.01801 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.452 (BCF = 2.828)
Log BAF Arnot-Gobas method (upper trophic) = 0.452 (BAF = 2.828)
log Kow used: 1.76 (estimated)
Volatilization from Water:
Henry LC: 8.29E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 9640 hours (401.7 days)
Half-Life from Model Lake : 1.053E+005 hours (4387 days)
Removal In Wastewater Treatment:
Total removal: 2.08 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.98 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 0.938 24.8 1000
Water 29.3 360 1000
Soil 69.7 720 1000
Sediment 0.0835 3.24e+003 0
Persistence Time: 531 hr