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CAS Num: 000112-61-8
SMILES : O=C(OC)CCCCCCCCCCCCCCCCC
CHEM : Octadecanoic acid, methyl ester
MOL FOR: C19 H38 O2
MOL WT : 298.51
------------------------------ 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) = 8.23
Log Kow (Exper. database match) = 8.35
Exper. Ref: KROP,HB ET AL. (1997)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 348.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 81.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.28E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00438 (Modified Grain method)
MP (exp database): 39.1 deg C
BP (exp database): 370 deg C
VP (exp database): 1.36E-05 mm Hg (1.81E-003 Pa) at 25 deg C
Subcooled liquid VP: 1.87E-005 mm Hg (25 deg C, exp database VP )
: 0.0025 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.0009266
log Kow used: 8.35 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0011617 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.63E-002 atm-m3/mole (1.65E+003 Pa-m3/mole)
Group Method: 2.94E-002 atm-m3/mole (2.98E+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: 1.390E-002 atm-m3/mole (1.409E+003 Pa-m3/mole)
VP: 3.28E-005 mm Hg (source: MPBPVP)
WS: 0.000927 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.35 (exp database)
Log Kaw used: -0.176 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.526
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8880
Biowin2 (Non-Linear Model) : 0.9909
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9780 (weeks )
Biowin4 (Primary Survey Model) : 3.9151 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9593
Biowin6 (MITI Non-Linear Model): 0.9632
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9469
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): 0.00249 Pa (1.87E-005 mm Hg)
Log Koa (Koawin est ): 8.526
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0012
Octanol/air (Koa) model: 8.24E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0416
Mackay model : 0.0878
Octanol/air (Koa) model: 0.00655
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.6725 E-12 cm3/molecule-sec
Half-Life = 0.494 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.922 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0647 (Junge-Pankow, Mackay avg)
0.00655 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.747E+004 L/kg (MCI method)
Log Koc: 4.676 (MCI method)
Koc : 3.007E+005 L/kg (Kow method)
Log Koc: 5.478 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
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
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.866 (BCF = 734.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4145 days (HL = 2.597 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.367 (BCF = 23.29)
Log BAF Arnot-Gobas method (upper trophic) = 2.449 (BAF = 280.9)
log Kow used: 8.35 (expkow database)
Volatilization from Water:
Henry LC: 0.0294 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.797 hours
Half-Life from Model Lake : 164.5 hours (6.853 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.17 percent
Total to Air: 0.10 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.29 11.8 1000
Water 24.2 360 1000
Soil 71.7 720 1000
Sediment 2.78 3.24e+003 0
Persistence Time: 437 hr