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CAS Number: 42415-80-5
SMILES : O=C(OC(C(=O)OC(C(=O)(O([Na])))C)C)CCCCCCCC=CCCCCCCCC
CHEM :
MOL FOR: C24 H41 O6 Na1
MOL WT : 448.58
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 3.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 672.79 (Adapted Stein & Brown method)
Melting Pt (deg C): 293.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.21E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 1.23E-013 (Modified Grain method)
Subcooled liquid VP: 8.89E-013 mm Hg (25 deg C, Mod-Grain method)
: 1.19E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.8077
log Kow used: 3.83 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0022907 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.25E-008 atm-m3/mole (2.28E-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: 6.730E-016 atm-m3/mole (6.819E-011 Pa-m3/mole)
VP: 9.21E-016 mm Hg (source: MPBPVP)
WS: 0.808 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.83 (KowWin est)
Log Kaw used: -6.036 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.866
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0739
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1998 (weeks )
Biowin4 (Primary Survey Model) : 4.3448 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9157
Biowin6 (MITI Non-Linear Model): 0.8971
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6952
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): 1.19E-010 Pa (8.89E-013 mm Hg)
Log Koa (Koawin est ): 9.866
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.53E+004
Octanol/air (Koa) model: 0.0018
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.126
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 76.7594 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 84.3594 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.672 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.521 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 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)
0.126 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7531 L/kg (MCI method)
Log Koc: 3.877 (MCI method)
Koc : 139 L/kg (Kow method)
Log Koc: 2.143 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.113E-001 L/mol-sec
Kb Half-Life at pH 8: 72.064 days
Kb Half-Life at pH 7: 1.973 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9353 days (HL = 0.1161 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.749 (BCF = 5.615)
Log BAF Arnot-Gobas method (upper trophic) = 0.755 (BAF = 5.69)
log Kow used: 7.65 (estimated)
Volatilization from Water:
Henry LC: 2.25E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.511E+004 hours (2296 days)
Half-Life from Model Lake : 6.014E+005 hours (2.506E+004 days)
Removal In Wastewater Treatment:
Total removal: 22.95 percent
Total biodegradation: 0.26 percent
Total sludge adsorption: 22.69 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 0.116 1.3 1000
Water 22.5 360 1000
Soil 72.3 720 1000
Sediment 5.11 3.24e+003 0
Persistence Time: 501 hr