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CAS Number: 5129-60-2
SMILES : O=C(OC)CCCCCCCCCCCCC(C)C
CHEM : PENTADECANOIC ACID, 14-METHYL-, METHYL ESTER
MOL FOR: C17 H34 O2
MOL WT : 270.46
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 7.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 316.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 44.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00054 (Modified Grain method)
VP (Pa, 25 deg C) : 0.072 (Modified Grain method)
Subcooled liquid VP: 0.000812 mm Hg (25 deg C, Mod-Grain method)
: 0.108 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.01354
log Kow used: 7.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.020917 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.26E-003 atm-m3/mole (9.38E+002 Pa-m3/mole)
Group Method: 1.77E-002 atm-m3/mole (1.80E+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: 1.419E-002 atm-m3/mole (1.438E+003 Pa-m3/mole)
VP: 0.00054 mm Hg (source: MPBPVP)
WS: 0.0135 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.17 (KowWin est)
Log Kaw used: -0.422 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.592
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7930
Biowin2 (Non-Linear Model) : 0.9626
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7417 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6865 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7948
Biowin6 (MITI Non-Linear Model): 0.9069
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9152
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.108 Pa (0.000812 mm Hg)
Log Koa (Koawin est ): 7.592
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.77E-005
Octanol/air (Koa) model: 9.59E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.001
Mackay model : 0.00221
Octanol/air (Koa) model: 0.000767
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.8380 E-12 cm3/molecule-sec
Half-Life = 0.568 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.813 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00161 (Junge-Pankow, Mackay avg)
0.000767 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.202E+004 L/kg (MCI method)
Log Koc: 4.080 (MCI method)
Koc : 6.69E+004 L/kg (Kow method)
Log Koc: 4.825 (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 = 3.442 (BCF = 2765 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0484 days (HL = 1.118 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.053 (BCF = 113)
Log BAF Arnot-Gobas method (upper trophic) = 2.289 (BAF = 194.4)
log Kow used: 7.18 (estimated)
Volatilization from Water:
Henry LC: 0.0177 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.733 hours
Half-Life from Model Lake : 156.8 hours (6.533 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 92.40 percent
Total to Air: 0.87 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.47 13.6 1000
Water 15.3 900 1000
Soil 77.1 1.8e+003 1000
Sediment 6.16 8.1e+003 0
Persistence Time: 681 hr