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CAS Number: 67701-20-6
SMILES : O([Na])C(=O)CCCCCCCC1C(CCCCCCCCC(=O)(O([Na])))C(C=CCCCCC)C(CCCCCC)C=C
1
CHEM : Fatty acids, C18-unsatd., dimers, sodium salts
MOL FOR: C36 H62 O4 Na2
MOL WT : 604.87
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 8.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 797.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.45E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 9.93E-018 (Modified Grain method)
Subcooled liquid VP: 3.82E-016 mm Hg (25 deg C, Mod-Grain method)
: 5.09E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.021e-006
log Kow used: 8.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.0487e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.61E-008 atm-m3/mole (1.63E-003 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: 1.475E-014 atm-m3/mole (1.494E-009 Pa-m3/mole)
VP: 7.45E-020 mm Hg (source: MPBPVP)
WS: 4.02E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.86 (KowWin est)
Log Kaw used: -6.182 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.042
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8428
Biowin2 (Non-Linear Model) : 0.5043
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2855 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3478 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6671
Biowin6 (MITI Non-Linear Model): 0.1892
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9025
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): 5.09E-014 Pa (3.82E-016 mm Hg)
Log Koa (Koawin est ): 15.042
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.89E+007
Octanol/air (Koa) model: 270
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 156.5564 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 164.1564 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.820 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.782 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 33.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 0.833 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):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.364E+009 L/kg (MCI method)
Log Koc: 9.135 (MCI method)
Koc : 1.139E+005 L/kg (Kow method)
Log Koc: 5.056 (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) = 2.8376 days (HL = 688.1 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8969)
Log BAF Arnot-Gobas method (upper trophic) = 1.265 (BAF = 18.41)
log Kow used: 14.12 (estimated)
Volatilization from Water:
Henry LC: 1.61E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.944E+004 hours (3727 days)
Half-Life from Model Lake : 9.759E+005 hours (4.066E+004 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.0375 0.553 1000
Water 5.41 208 1000
Soil 29.8 416 1000
Sediment 64.8 1.87e+003 0
Persistence Time: 686 hr