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CAS Num: 000626-77-7
SMILES : O=C(OCCC)CCCCC
CHEM : Hexanoic acid, propyl ester
MOL FOR: C9 H18 O2
MOL WT : 158.24
------------------------------ 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) = 3.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 190.83 (Adapted Stein & Brown method)
Melting Pt (deg C): -20.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.686 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 91.5 (Mean VP of Antoine & Grain methods)
MP (exp database): -68.7 deg C
BP (exp database): 187 deg C
VP (exp database): 2.00E+00 mm Hg (2.67E+002 Pa) at 43 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 101.9
log Kow used: 3.32 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 60 mg/L (20 deg C)
Exper. Ref: STEPHEN,H & STEPHEN,T (1963)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 144.42 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.60E-004 atm-m3/mole (9.73E+001 Pa-m3/mole)
Group Method: 8.88E-004 atm-m3/mole (9.00E+001 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: 1.402E-003 atm-m3/mole (1.420E+002 Pa-m3/mole)
VP: 0.686 mm Hg (source: MPBPVP)
WS: 102 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.32 (KowWin est)
Log Kaw used: -1.406 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.726
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9548
Biowin2 (Non-Linear Model) : 0.9988
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2880 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1175 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8824
Biowin6 (MITI Non-Linear Model): 0.9534
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6870
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): 83.2 Pa (0.624 mm Hg)
Log Koa (Koawin est ): 4.726
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.61E-008
Octanol/air (Koa) model: 1.31E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.3E-006
Mackay model : 2.88E-006
Octanol/air (Koa) model: 1.04E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.6525 E-12 cm3/molecule-sec
Half-Life = 1.398 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.772 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.09E-006 (Junge-Pankow, Mackay avg)
1.04E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 117.5 L/kg (MCI method)
Log Koc: 2.070 (MCI method)
Koc : 496.5 L/kg (Kow method)
Log Koc: 2.696 (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 v3.00):
Log BCF from regression-based method = 1.857 (BCF = 72 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0136 days (HL = 0.09691 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.537 (BCF = 34.47)
Log BAF Arnot-Gobas method (upper trophic) = 1.537 (BAF = 34.47)
log Kow used: 3.32 (estimated)
Volatilization from Water:
Henry LC: 0.000888 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.113 hours
Half-Life from Model Lake : 128.5 hours (5.355 days)
Removal In Wastewater Treatment:
Total removal: 33.28 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 8.15 percent
Total to Air: 25.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 9.93 33.6 1000
Water 29.1 208 1000
Soil 60.8 416 1000
Sediment 0.162 1.87e+003 0
Persistence Time: 188 hr