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CAS Number: 13557-75-0
SMILES : CCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)O([Na])
CHEM :
MOL FOR: C18 H31 O6 Na1
MOL WT : 366.43
------------------------------ 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) = 1.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 599.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 259.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.09E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 2.78E-011 (Modified Grain method)
Subcooled liquid VP: 7.56E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.01E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 562.6
log Kow used: 1.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.4106 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.68E-009 atm-m3/mole (4.74E-004 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: 1.791E-016 atm-m3/mole (1.815E-011 Pa-m3/mole)
VP: 2.09E-013 mm Hg (source: MPBPVP)
WS: 563 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.10 (KowWin est)
Log Kaw used: -6.718 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.818
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1130
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3813 (days-weeks )
Biowin4 (Primary Survey Model) : 4.4633 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9501
Biowin6 (MITI Non-Linear Model): 0.9406
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7383
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): 1.01E-008 Pa (7.56E-011 mm Hg)
Log Koa (Koawin est ): 7.818
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 298
Octanol/air (Koa) model: 1.61E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.00129
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.2357 E-12 cm3/molecule-sec
Half-Life = 0.702 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.424 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.00129 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 205.6 L/kg (MCI method)
Log Koc: 2.313 (MCI method)
Koc : 4.295 L/kg (Kow method)
Log Koc: 0.633 (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) = -1.8586 days (HL = 0.01385 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.098 (BCF = 12.52)
Log BAF Arnot-Gobas method (upper trophic) = 1.098 (BAF = 12.52)
log Kow used: 4.91 (estimated)
Volatilization from Water:
Henry LC: 4.68E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.395E+005 hours (9978 days)
Half-Life from Model Lake : 2.613E+006 hours (1.089E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.90 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 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 1.19 16.8 1000
Water 23.8 208 1000
Soil 74.8 416 1000
Sediment 0.188 1.87e+003 0
Persistence Time: 347 hr