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CAS Number: 7132-64-1
SMILES : O=C(OC)CCCCCCCCCCCCCC
CHEM : Pentadecanoic acid, methyl ester
MOL FOR: C16 H32 O2
MOL WT : 256.43
------------------------------ 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) = 6.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 310.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 53.57 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00109 (Modified Grain method)
VP (Pa, 25 deg C) : 0.145 (Modified Grain method)
MP (exp database): 18.5 deg C
BP (exp database): 141.5 @ 3 mm Hg deg C
VP (exp database): 1.63E-04 mm Hg (2.17E-002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.03693
log Kow used: 6.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.040752 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.97E-003 atm-m3/mole (7.07E+002 Pa-m3/mole)
Group Method: 1.04E-002 atm-m3/mole (1.06E+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: 9.959E-003 atm-m3/mole (1.009E+003 Pa-m3/mole)
VP: 0.00109 mm Hg (source: MPBPVP)
WS: 0.0369 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.76 (KowWin est)
Log Kaw used: -0.545 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.305
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9081
Biowin2 (Non-Linear Model) : 0.9950
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0710 (weeks )
Biowin4 (Primary Survey Model) : 3.9758 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9362
Biowin6 (MITI Non-Linear Model): 0.9605
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8689
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): 0.0217 Pa (0.000163 mm Hg)
Log Koa (Koawin est ): 7.305
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000138
Octanol/air (Koa) model: 4.95E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00496
Mackay model : 0.0109
Octanol/air (Koa) model: 0.000396
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.4334 E-12 cm3/molecule-sec
Half-Life = 0.614 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.362 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00794 (Junge-Pankow, Mackay avg)
0.000396 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7843 L/kg (MCI method)
Log Koc: 3.894 (MCI method)
Koc : 3.969E+004 L/kg (Kow method)
Log Koc: 4.599 (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 v3.01):
Log BCF from regression-based method = 2.751 (BCF = 563.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0396 days (HL = 0.9129 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.241 (BCF = 174.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.328 (BAF = 213)
log Kow used: 6.76 (estimated)
Volatilization from Water:
Henry LC: 0.0104 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.724 hours
Half-Life from Model Lake : 153.1 hours (6.378 days)
Removal In Wastewater Treatment:
Total removal: 93.91 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 91.84 percent
Total to Air: 1.31 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.48 14.7 1000
Water 18.5 360 1000
Soil 75.6 720 1000
Sediment 3.41 3.24e+003 0
Persistence Time: 371 hr