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CAS Num: 001577-19-1
SMILES : O=C(O)CC=CCCCC
CHEM : 3-Octenoic acid
MOL FOR: C8 H14 O2
MOL WT : 142.20
------------------------------ 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) = 2.82
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 250.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 47.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0162 (Modified Grain method)
VP (Pa, 25 deg C) : 2.16 (Modified Grain method)
Subcooled liquid VP: 0.0259 mm Hg (25 deg C, Mod-Grain method)
: 3.46 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 797.6
log Kow used: 2.82 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2423 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 : 2.64E-006 atm-m3/mole (2.67E-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: 3.800E-006 atm-m3/mole (3.851E-001 Pa-m3/mole)
VP: 0.0162 mm Hg (source: MPBPVP)
WS: 798 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.82 (KowWin est)
Log Kaw used: -3.967 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.787
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8610
Biowin2 (Non-Linear Model) : 0.9700
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5479 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2972 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6807
Biowin6 (MITI Non-Linear Model): 0.7941
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5825
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): 3.45 Pa (0.0259 mm Hg)
Log Koa (Koawin est ): 6.787
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.69E-007
Octanol/air (Koa) model: 1.5E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.14E-005
Mackay model : 6.95E-005
Octanol/air (Koa) model: 0.00012
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 61.4985 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 69.0985 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.087 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.858 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
5.04E-005 (Junge-Pankow, Mackay avg)
0.00012 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 28.94 L/kg (MCI method)
Log Koc: 1.462 (MCI method)
Koc : 51.95 L/kg (Kow method)
Log Koc: 1.716 (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) = -0.0815 days (HL = 0.8288 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.764 (BCF = 58.09)
Log BAF Arnot-Gobas method (upper trophic) = 1.764 (BAF = 58.09)
log Kow used: 2.82 (estimated)
Volatilization from Water:
Henry LC: 2.64E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 265.7 hours (11.07 days)
Half-Life from Model Lake : 2998 hours (124.9 days)
Removal In Wastewater Treatment:
Total removal: 4.56 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.30 percent
Total to Air: 0.15 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.267 1.4 1000
Water 33.7 208 1000
Soil 65.9 416 1000
Sediment 0.0938 1.87e+003 0
Persistence Time: 256 hr