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CAS Number: 502-52-3
SMILES : O=C(OCC(O)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC
CHEM : HEXADECANOIC ACID, 2-HYDROXY-1,3-PROPANEDIYL ESTER
MOL FOR: C35 H68 O5
MOL WT : 568.93
------------------------------ 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) = 13.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 576.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 217.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.01E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 9.35E-013 (Modified Grain method)
Subcooled liquid VP: 7.89E-013 mm Hg (25 deg C, Mod-Grain method)
: 1.05E-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): 5.305e-009
log Kow used: 13.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.6893e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.50E-008 atm-m3/mole (7.60E-003 Pa-m3/mole)
Group Method: 2.50E-008 atm-m3/mole (2.54E-003 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: 9.892E-007 atm-m3/mole (1.002E-001 Pa-m3/mole)
VP: 7.01E-015 mm Hg (source: MPBPVP)
WS: 5.31E-009 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 13.11 (KowWin est)
Log Kaw used: -5.513 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.623
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2006
Biowin2 (Non-Linear Model) : 0.9996
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9790 (weeks )
Biowin4 (Primary Survey Model) : 4.1524 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.3008
Biowin6 (MITI Non-Linear Model): 0.9920
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1318
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): 1.05E-010 Pa (7.89E-013 mm Hg)
Log Koa (Koawin est ): 18.623
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.85E+004
Octanol/air (Koa) model: 1.03E+006
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 = 51.3464 E-12 cm3/molecule-sec
Half-Life = 0.208 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.500 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 8.003E+006 L/kg (MCI method)
Log Koc: 6.903 (MCI method)
Koc : 4.305E+007 L/kg (Kow method)
Log Koc: 7.634 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.697E-002 L/mol-sec
Kb Half-Life at pH 8: 140.816 days
Kb Half-Life at pH 7: 3.855 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.131 (BCF = 13.52 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5430 days (HL = 3.491 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8935)
Log BAF Arnot-Gobas method (upper trophic) = -0.043 (BAF = 0.9062)
log Kow used: 13.11 (estimated)
Volatilization from Water:
Henry LC: 2.5E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.586E+004 hours (2328 days)
Half-Life from Model Lake : 6.096E+005 hours (2.54E+004 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.361 5 1000
Water 22.4 360 1000
Soil 77.2 720 1000
Sediment 0.00824 3.24e+003 0
Persistence Time: 516 hr