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CAS Number: 61788-89-4
SMILES : O=C(C=CCCCCCCCCCCCCC=CC(=O)O)O
CHEM : Fatty acids, C18-unsatd., dimers
MOL FOR: C18 H30 O4
MOL WT : 310.44
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 5.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 460.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 190.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.16E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 6.88E-007 (Modified Grain method)
Subcooled liquid VP: 2.77E-007 mm Hg (25 deg C, Mod-Grain method)
: 3.69E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.3654
log Kow used: 5.69 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.058591 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 : 6.28E-011 atm-m3/mole (6.36E-006 Pa-m3/mole)
Group Method: 2.81E-012 atm-m3/mole (2.85E-007 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: 5.768E-009 atm-m3/mole (5.845E-004 Pa-m3/mole)
VP: 5.16E-009 mm Hg (source: MPBPVP)
WS: 0.365 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.69 (KowWin est)
Log Kaw used: -8.590 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.280
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7451
Biowin2 (Non-Linear Model) : 0.4717
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2424 (weeks )
Biowin4 (Primary Survey Model) : 4.1710 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7687
Biowin6 (MITI Non-Linear Model): 0.7504
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2274
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): 3.69E-005 Pa (2.77E-007 mm Hg)
Log Koa (Koawin est ): 14.280
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0812
Octanol/air (Koa) model: 46.8
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.746
Mackay model : 0.867
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 56.9481 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 62.2681 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.254 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.061 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.007 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 12.090 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.806 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.267E+004 L/kg (MCI method)
Log Koc: 4.514 (MCI method)
Koc : 2009 L/kg (Kow method)
Log Koc: 3.303 (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 = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8622 days (HL = 7.281 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.388 (BCF = 2443)
Log BAF Arnot-Gobas method (upper trophic) = 3.706 (BAF = 5083)
log Kow used: 5.69 (estimated)
Volatilization from Water:
Henry LC: 2.81E-012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.671E+008 hours (1.53E+007 days)
Half-Life from Model Lake : 4.005E+009 hours (1.669E+008 days)
Removal In Wastewater Treatment:
Total removal: 90.25 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 89.50 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 0.00022 3.8 1000
Water 13.3 360 1000
Soil 74.7 720 1000
Sediment 12 3.24e+003 0
Persistence Time: 880 hr