SMILES : O=C(OC)CCCCCCCCCCCCCCC
CHEM : Hexadecanoic acid, methyl ester
CAS NUM: 000112-39-0
MOL FOR: C17 H34 O2
MOL WT : 270.46
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 7.25
Log Kow (Exper. database match) = 7.38
Exper. Ref: Krop,HB et al. (1997)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 324.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 63.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000475 (Modified Grain method)
MP (exp database): 30 deg C
BP (exp database): 211.5 @ 30 mm Hg deg C
VP (exp database): 4.70E-05 mm Hg at 25 deg C
Subcooled liquid VP: 5.27E-005 mm Hg (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.00905
log Kow used: 7.38 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.012481 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 9.26E-003 atm-m3/mole
Group Method: 1.47E-002 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.868E-002 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.38 (exp database)
Log Kaw used: -0.422 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.802
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9014
Biowin2 (Non-Linear Model) : 0.9939
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0400 (weeks )
Biowin4 (Primary Survey Model) : 3.9556 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9439
Biowin6 (MITI Non-Linear Model): 0.9614
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8949
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): 0.00703 Pa (5.27E-005 mm Hg)
Log Koa (Koawin est ): 7.802
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000427
Octanol/air (Koa) model: 1.56E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0152
Mackay model : 0.033
Octanol/air (Koa) model: 0.00124
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.8464 E-12 cm3/molecule-sec
Half-Life = 0.568 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.810 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.0241 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1.836E+004
Log Koc: 4.264
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 3.016E-002 L/mol-sec
Kb Half-Life at pH 8: 266.000 days
Kb Half-Life at pH 7: 7.283 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.789 (BCF = 615.7)
log Kow used: 7.38 (expkow database)
Volatilization from Water:
Henry LC: 0.0147 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.903 hours
Half-Life from Model Lake : 156.9 hours (6.538 days)
Removal In Wastewater Treatment:
Total removal: 94.02 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.80 percent
Total to Air: 0.45 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.463 13.6 1000
Water 3.9 360 1000
Soil 28.7 720 1000
Sediment 66.9 3.24e+003 0
Persistence Time: 1.21e+003 hr