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CAS Number: 13237-97-3
SMILES : CCCCCC=CCC=CCCC=CCCCC(=O)O
CHEM : (5E,9E,12E)-octadeca-5,9,12-trienoic acid
MOL FOR: C18 H30 O2
MOL WT : 278.44
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 7.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 392.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 132.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.05E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00014 (Modified Grain method)
Subcooled liquid VP: 1.25E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00166 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.02371
log Kow used: 7.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.099004 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 : 3.47E-005 atm-m3/mole (3.51E+000 Pa-m3/mole)
Group Method: 1.34E-006 atm-m3/mole (1.36E-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: 1.622E-005 atm-m3/mole (1.644E+000 Pa-m3/mole)
VP: 1.05E-006 mm Hg (source: MPBPVP)
WS: 0.0237 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.30 (KowWin est)
Log Kaw used: -2.848 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.148
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7961
Biowin2 (Non-Linear Model) : 0.8237
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2468 (weeks )
Biowin4 (Primary Survey Model) : 4.1007 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5967
Biowin6 (MITI Non-Linear Model): 0.5269
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4443
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): 0.00167 Pa (1.25E-005 mm Hg)
Log Koa (Koawin est ): 10.148
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0018
Octanol/air (Koa) model: 0.00345
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.061
Mackay model : 0.126
Octanol/air (Koa) model: 0.216
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 181.6662 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 204.4661 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.707 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.628 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 39.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 60.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 0.705 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.458 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0935 (Junge-Pankow, Mackay avg)
0.216 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.17E+004 L/kg (MCI method)
Log Koc: 4.068 (MCI method)
Koc : 1.562E+004 L/kg (Kow method)
Log Koc: 4.194 (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 = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.4868 days (HL = 30.68 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.282 (BCF = 1913)
Log BAF Arnot-Gobas method (upper trophic) = 5.696 (BAF = 4.97e+005)
log Kow used: 7.30 (estimated)
Volatilization from Water:
Henry LC: 1.34E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 730.8 hours (30.45 days)
Half-Life from Model Lake : 8112 hours (338 days)
Removal In Wastewater Treatment:
Total removal: 93.94 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.16 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 0.0469 0.47 1000
Water 23.4 360 1000
Soil 72.4 720 1000
Sediment 4.11 3.24e+003 0
Persistence Time: 479 hr