SMILES : O=C(O)CCCCCCCC=CCC=CCCCCC
CHEM : 9,12-Octadecadienoic acid (Z,Z)-
CAS NUM: 000060-33-3
MOL FOR: C18 H32 O2
MOL WT : 280.45
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 7.51
Log Kow (Exper. database match) = 7.05
Exper. Ref: Sangster (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 389.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 132.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.74E-005 (Modified Grain method)
MP (exp database): -8.5 deg C
BP (exp database): 365.2 deg C
VP (exp database): 8.68E-07 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.03771
log Kow used: 7.05 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.045077 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Surfactants-anionic-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.94E-005 atm-m3/mole
Group Method: 5.11E-006 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 5.617E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.05 (exp database)
Log Kaw used: -2.793 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.843
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7951
Biowin2 (Non-Linear Model) : 0.8195
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2423 (weeks )
Biowin4 (Primary Survey Model) : 4.0977 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6771
Biowin6 (MITI Non-Linear Model): 0.7008
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6433
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): 0.000116 Pa (8.68E-007 mm Hg)
Log Koa (Koawin est ): 9.843
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0259
Octanol/air (Koa) model: 0.00171
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.484
Mackay model : 0.675
Octanol/air (Koa) model: 0.12
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 128.6207 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 143.8207 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.998 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.892 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.579 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1.167E+004
Log Koc: 4.067
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.000 (BCF = 10)
log Kow used: 7.05 (expkow database)
Volatilization from Water:
Henry LC: 5.11E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 292.7 hours (12.2 days)
Half-Life from Model Lake : 2252 hours (93.84 days)
Removal In Wastewater Treatment:
Total removal: 93.87 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.09 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 0.0275 0.691 1000
Water 4.16 360 1000
Soil 28.9 720 1000
Sediment 66.9 3.24e+003 0
Persistence Time: 1.2e+003 hr