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CAS Num: 000463-40-1
SMILES : O=C(O)CCCCCCCC=CCC=CCC=CCC
CHEM : 9,12,15-Octadecatrienoic acid, (Z,Z,Z)-
MOL FOR: C18 H30 O2
MOL WT : 278.44
------------------------------ 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) = 7.30
Log Kow (Exper. database match) = 6.46
Exper. Ref: SANGSTER (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN 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): 1.25E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00166 (Modified Grain method)
MP (exp database): -16.5 deg C
BP (exp database): 231 @ 17 mm Hg deg C
VP (exp database): 5.40E-07 mm Hg (7.20E-005 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.1236
log Kow used: 6.46 (expkow database)
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: 3.705E-005 atm-m3/mole (3.754E+000 Pa-m3/mole)
VP: 1.25E-005 mm Hg (source: MPBPVP)
WS: 0.124 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.46 (exp database)
Log Kaw used: -2.848 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.308
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): 7.2E-005 Pa (5.4E-007 mm Hg)
Log Koa (Koawin est ): 9.308
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0417
Octanol/air (Koa) model: 0.000499
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.601
Mackay model : 0.769
Octanol/air (Koa) model: 0.0384
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 181.7650 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 204.5650 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.706 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.627 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):
0.685 (Junge-Pankow, Mackay avg)
0.0384 (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 : 5357 L/kg (Kow method)
Log Koc: 3.729 (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) = 1.2288 days (HL = 16.94 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.559 (BCF = 3626)
Log BAF Arnot-Gobas method (upper trophic) = 4.948 (BAF = 8.873e+004)
log Kow used: 6.46 (expkow database)
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: 93.38 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.60 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 0.0458 0.47 1000
Water 22.6 360 1000
Soil 70.5 720 1000
Sediment 6.87 3.24e+003 0
Persistence Time: 491 hr