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CAS Number: 645-17-0
SMILES : [Al](OC(=O)CCCCCCCC=CCC=CCCCCC)(OC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCC
CCC=CCC=CCCCCC
CHEM : 9,12-Octadecadienoic acid (Z,Z)-, aluminum salt
MOL FOR: C54 H93 O6 Al1
MOL WT : 865.32
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 21.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 878.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.46E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 5.95E-020 (Modified Grain method)
Subcooled liquid VP: 2.29E-018 mm Hg (25 deg C, Mod-Grain method)
: 3.05E-016 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.433e-018
log Kow used: 21.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.6532e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
SHOULD NOT BE PROFILED
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 7.945E+002 atm-m3/mole (8.051E+007 Pa-m3/mole)
VP: 1E-015 mm Hg (source: MPBPVP)
WS: 1.43E-018 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6609
Biowin2 (Non-Linear Model) : 0.0230
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1819 (months )
Biowin4 (Primary Survey Model) : 3.4065 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0077
Biowin6 (MITI Non-Linear Model): 0.0014
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3025
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.05E-016 Pa (2.29E-018 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.83E+009
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 382.7856 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 428.3856 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 20.119 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 17.977 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 78.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 21.157 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 13.752 Min (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1E+010 L/kg (MCI method)
Log Koc: 13.044 (MCI method)
Koc : 2.011E+012 L/kg (Kow method)
Log Koc: 12.304 (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 v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 5.7163 days (HL = 5.204e+005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: 21.40 (estimated)
Volatilization from Water:
Henry LC: 0.000354 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 7.862 hours
Half-Life from Model Lake : 332.4 hours (13.85 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.00676 0.231 1000
Water 13.9 1.44e+003 1000
Soil 86.1 2.88e+003 1000
Sediment 8.87e-008 1.3e+004 0
Persistence Time: 1.62e+003 hr