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CAS Number: 27847-75-2
SMILES : CCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)O([Na])
CHEM :
MOL FOR: C28 H51 O6 Na1
MOL WT : 506.70
------------------------------ 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) = 6.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 715.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 313.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.67E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 4.89E-015 (Modified Grain method)
Subcooled liquid VP: 6.36E-014 mm Hg (25 deg C, Mod-Grain method)
: 8.47E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.00474
log Kow used: 6.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.3172e-006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.96E-008 atm-m3/mole (8.06E-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: 5.162E-015 atm-m3/mole (5.230E-010 Pa-m3/mole)
VP: 3.67E-017 mm Hg (source: MPBPVP)
WS: 0.00474 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.01 (KowWin est)
Log Kaw used: -5.488 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.498
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0463
Biowin2 (Non-Linear Model) : 0.9989
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0714 (weeks )
Biowin4 (Primary Survey Model) : 4.2610 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0269
Biowin6 (MITI Non-Linear Model): 0.9529
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9982
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): 8.48E-012 Pa (6.36E-014 mm Hg)
Log Koa (Koawin est ): 11.498
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.54E+005
Octanol/air (Koa) model: 0.0773
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.861
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.3661 E-12 cm3/molecule-sec
Half-Life = 0.364 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.371 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.861 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.307E+004 L/kg (MCI method)
Log Koc: 4.919 (MCI method)
Koc : 2233 L/kg (Kow method)
Log Koc: 3.349 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4671 days (HL = 0.3411 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.002 (BCF = 0.9944)
Log BAF Arnot-Gobas method (upper trophic) = 0.009 (BAF = 1.02)
log Kow used: 9.83 (estimated)
Volatilization from Water:
Henry LC: 7.96E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.656E+004 hours (690 days)
Half-Life from Model Lake : 1.808E+005 hours (7535 days)
Removal In Wastewater Treatment:
Total removal: 92.20 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.43 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 0.379 8.74 1000
Water 13.6 360 1000
Soil 57.6 720 1000
Sediment 28.4 3.24e+003 0
Persistence Time: 737 hr