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CAS Num: 060308-75-0
SMILES : O=C(C=CC(CC)CCCC)O
CHEM : 2-Octenoic acid, 4-ethyl-, (Z)-
MOL FOR: C10 H18 O2
MOL WT : 170.25
------------------------------ 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) = 3.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 274.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 58.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00378 (Modified Grain method)
VP (Pa, 25 deg C) : 0.504 (Modified Grain method)
Subcooled liquid VP: 0.00767 mm Hg (25 deg C, Mod-Grain method)
: 1.02 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 99.93
log Kow used: 3.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 78.815 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 : 2.48E-006 atm-m3/mole (2.51E-001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 8.474E-006 atm-m3/mole (8.586E-001 Pa-m3/mole)
VP: 0.00378 mm Hg (source: MPBPVP)
WS: 99.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.73 (KowWin est)
Log Kaw used: -3.994 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.724
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8476
Biowin2 (Non-Linear Model) : 0.9560
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4859 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2567 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5470
Biowin6 (MITI Non-Linear Model): 0.6129
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3370
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): 1.02 Pa (0.00767 mm Hg)
Log Koa (Koawin est ): 7.724
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.93E-006
Octanol/air (Koa) model: 1.3E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000106
Mackay model : 0.000235
Octanol/air (Koa) model: 0.00104
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.6533 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 31.3133 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 4.479 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 4.099 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.00017 (Junge-Pankow, Mackay avg)
0.00104 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 88.58 L/kg (MCI method)
Log Koc: 1.947 (MCI method)
Koc : 165.5 L/kg (Kow method)
Log Koc: 2.219 (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) = 0.1797 days (HL = 1.512 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.475 (BCF = 298.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.475 (BAF = 298.6)
log Kow used: 3.73 (estimated)
Volatilization from Water:
Henry LC: 2.48E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 309.4 hours (12.89 days)
Half-Life from Model Lake : 3484 hours (145.2 days)
Removal In Wastewater Treatment:
Total removal: 19.51 percent
Total biodegradation: 0.23 percent
Total sludge adsorption: 19.16 percent
Total to Air: 0.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.21 7.56 1000
Water 29.8 208 1000
Soil 68.8 416 1000
Sediment 0.14 1.87e+003 0
Persistence Time: 273 hr