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CAS Num: 001731-88-0
SMILES : O=C(OC)CCCCCCCCCCCC
CHEM : Tridecanoic acid, methyl ester
MOL FOR: C14 H28 O2
MOL WT : 228.38
------------------------------ 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) = 5.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 281.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 25.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00528 (Modified Grain method)
VP (Pa, 25 deg C) : 0.704 (Modified Grain method)
MP (exp database): 6.5 deg C
BP (exp database): 92 @ 1 mm Hg deg C
VP (exp database): 1.29E-03 mm Hg (1.72E-001 Pa) at 26 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.3631
log Kow used: 5.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.4304 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.96E-003 atm-m3/mole (4.01E+002 Pa-m3/mole)
Group Method: 5.23E-003 atm-m3/mole (5.30E+002 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: 4.370E-003 atm-m3/mole (4.428E+002 Pa-m3/mole)
VP: 0.00528 mm Hg (source: MPBPVP)
WS: 0.363 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.78 (KowWin est)
Log Kaw used: -0.791 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.571
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9214
Biowin2 (Non-Linear Model) : 0.9966
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1330 (weeks )
Biowin4 (Primary Survey Model) : 4.0163 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9208
Biowin6 (MITI Non-Linear Model): 0.9586
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8170
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): 0.172 Pa (0.00129 mm Hg)
Log Koa (Koawin est ): 6.571
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.74E-005
Octanol/air (Koa) model: 9.14E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00063
Mackay model : 0.00139
Octanol/air (Koa) model: 7.31E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.6073 E-12 cm3/molecule-sec
Half-Life = 0.732 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.787 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00101 (Junge-Pankow, Mackay avg)
7.31E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2361 L/kg (MCI method)
Log Koc: 3.373 (MCI method)
Koc : 1.139E+004 L/kg (Kow method)
Log Koc: 4.057 (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 = 2.103 (BCF = 126.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3179 days (HL = 0.481 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.259 (BCF = 181.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.262 (BAF = 183)
log Kow used: 5.78 (estimated)
Volatilization from Water:
Henry LC: 0.00523 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.711 hours
Half-Life from Model Lake : 145.4 hours (6.058 days)
Removal In Wastewater Treatment:
Total removal: 92.14 percent
Total biodegradation: 0.68 percent
Total sludge adsorption: 85.84 percent
Total to Air: 5.61 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.53 17.6 1000
Water 19.4 360 1000
Soil 75.6 720 1000
Sediment 1.43 3.24e+003 0
Persistence Time: 329 hr