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CAS Num: 000628-97-7
SMILES : O=C(OCC)CCCCCCCCCCCCCCC
CHEM : Hexadecanoic acid, ethyl ester
MOL FOR: C18 H36 O2
MOL WT : 284.49
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 7.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 337.13 (Adapted Stein & Brown method)
Melting Pt (deg C): 72.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000266 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0355 (Modified Grain method)
MP (exp database): 24 deg C
BP (exp database): 191 @ 10 mm Hg deg C
VP (exp database): 2.34E-05 mm Hg (3.12E-003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.00371
log Kow used: 7.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0038124 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.23E-002 atm-m3/mole (1.25E+003 Pa-m3/mole)
Group Method: 1.99E-002 atm-m3/mole (2.01E+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: 2.684E-002 atm-m3/mole (2.719E+003 Pa-m3/mole)
VP: 0.000266 mm Hg (source: MPBPVP)
WS: 0.00371 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.74 (KowWin est)
Log Kaw used: -0.299 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.039
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8947
Biowin2 (Non-Linear Model) : 0.9926
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0090 (weeks )
Biowin4 (Primary Survey Model) : 3.9353 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9516
Biowin6 (MITI Non-Linear Model): 0.9623
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9209
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): 0.00312 Pa (2.34E-005 mm Hg)
Log Koa (Koawin est ): 8.039
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000962
Octanol/air (Koa) model: 2.69E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0336
Mackay model : 0.0714
Octanol/air (Koa) model: 0.00214
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.2905 E-12 cm3/molecule-sec
Half-Life = 0.527 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.326 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0525 (Junge-Pankow, Mackay avg)
0.00214 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.605E+004 L/kg (MCI method)
Log Koc: 4.416 (MCI method)
Koc : 1.383E+005 L/kg (Kow method)
Log Koc: 5.141 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.848E-002 L/mol-sec
Kb Half-Life at pH 8: 281.632 days
Kb Half-Life at pH 7: 7.711 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.165 (BCF = 1463 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2387 days (HL = 1.733 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.764 (BCF = 58.12)
Log BAF Arnot-Gobas method (upper trophic) = 2.423 (BAF = 265)
log Kow used: 7.74 (estimated)
Volatilization from Water:
Henry LC: 0.0199 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.771 hours
Half-Life from Model Lake : 160.7 hours (6.698 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 93.00 percent
Total to Air: 0.27 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.58 12.7 1000
Water 21.8 360 1000
Soil 72.2 720 1000
Sediment 4.46 3.24e+003 0
Persistence Time: 423 hr