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CAS Num: 000149-57-5
SMILES : O=C(O)C(CCCC)CC
CHEM : Hexanoic acid, 2-ethyl-
MOL FOR: C8 H16 O2
MOL WT : 144.22
------------------------------ 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) = 2.96
Log Kow (Exper. database match) = 2.64
Exper. Ref: SANGSTER (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 234.20 (Adapted Stein & Brown method)
Melting Pt (deg C): 37.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0626 (Modified Grain method)
VP (Pa, 25 deg C) : 8.35 (Modified Grain method)
BP (exp database): 228 deg C
VP (exp database): 3.00E-02 mm Hg (4.00E+000 Pa) at 20 deg C
Subcooled liquid VP: 0.0401 mm Hg (20 deg C, exp database VP )
: 5.34 Pa (20 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1111
log Kow used: 2.64 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2000 mg/L (20 deg C)
Exper. Ref: RIEMENSCHNEIDER,W (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1861.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.00E-006 atm-m3/mole (3.04E-001 Pa-m3/mole)
Group Method: 3.62E-006 atm-m3/mole (3.67E-001 Pa-m3/mole)
Exper Database: 2.85E-06 atm-m3/mole (2.89E-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: 1.069E-005 atm-m3/mole (1.083E+000 Pa-m3/mole)
VP: 0.0626 mm Hg (source: MPBPVP)
WS: 1.11E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.64 (exp database)
Log Kaw used: -3.934 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.574
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8600
Biowin2 (Non-Linear Model) : 0.9692
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5434 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2943 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6121
Biowin6 (MITI Non-Linear Model): 0.7602
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4841
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): 5.35 Pa (0.0401 mm Hg)
Log Koa (Koawin est ): 6.574
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.61E-007
Octanol/air (Koa) model: 9.2E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.03E-005
Mackay model : 4.49E-005
Octanol/air (Koa) model: 7.36E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.1796 E-12 cm3/molecule-sec
Half-Life = 1.308 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.692 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.26E-005 (Junge-Pankow, Mackay avg)
7.36E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 27.21 L/kg (MCI method)
Log Koc: 1.435 (MCI method)
Koc : 41.3 L/kg (Kow method)
Log Koc: 1.616 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
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) = -0.2853 days (HL = 0.5184 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.579 (BCF = 37.94)
Log BAF Arnot-Gobas method (upper trophic) = 1.579 (BAF = 37.94)
log Kow used: 2.64 (expkow database)
Volatilization from Water:
Henry LC: 2.85E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 247.9 hours (10.33 days)
Half-Life from Model Lake : 2805 hours (116.9 days)
Removal In Wastewater Treatment:
Total removal: 3.72 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.45 percent
Total to Air: 0.16 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.82 31.4 1000
Water 32.6 208 1000
Soil 63.5 416 1000
Sediment 0.0887 1.87e+003 0
Persistence Time: 271 hr