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CAS Number: 28267-29-0
SMILES : O=C(OCC)CCCCCCCCCCCC
CHEM : Tridecanoic acid, ethyl ester
MOL FOR: C15 H30 O2
MOL WT : 242.41
------------------------------ 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) = 6.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 296.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 35.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00188 (Modified Grain method)
VP (Pa, 25 deg C) : 0.25 (Modified Grain method)
Subcooled liquid VP: 0.00235 mm Hg (25 deg C, Mod-Grain method)
: 0.313 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.116
log Kow used: 6.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.13266 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.25E-003 atm-m3/mole (5.32E+002 Pa-m3/mole)
Group Method: 7.05E-003 atm-m3/mole (7.15E+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: 5.169E-003 atm-m3/mole (5.238E+002 Pa-m3/mole)
VP: 0.00188 mm Hg (source: MPBPVP)
WS: 0.116 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.27 (KowWin est)
Log Kaw used: -0.668 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.938
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9148
Biowin2 (Non-Linear Model) : 0.9959
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1020 (weeks )
Biowin4 (Primary Survey Model) : 3.9960 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9285
Biowin6 (MITI Non-Linear Model): 0.9596
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8429
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): 0.313 Pa (0.00235 mm Hg)
Log Koa (Koawin est ): 6.938
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.57E-006
Octanol/air (Koa) model: 2.13E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000346
Mackay model : 0.000765
Octanol/air (Koa) model: 0.00017
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.0514 E-12 cm3/molecule-sec
Half-Life = 0.666 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.996 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000556 (Junge-Pankow, Mackay avg)
0.00017 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4304 L/kg (MCI method)
Log Koc: 3.634 (MCI method)
Koc : 2.126E+004 L/kg (Kow method)
Log Koc: 4.328 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.848E-002 L/mol-sec
Kb Half-Life at pH 8: 281.632 days
Kb Half-Life at pH 7: 7.711 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.427 (BCF = 267.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1787 days (HL = 0.6626 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.305 (BCF = 201.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.323 (BAF = 210.4)
log Kow used: 6.27 (estimated)
Volatilization from Water:
Henry LC: 0.00705 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.718 hours
Half-Life from Model Lake : 149.3 hours (6.221 days)
Removal In Wastewater Treatment:
Total removal: 93.47 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 90.08 percent
Total to Air: 2.66 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.93 16 1000
Water 18.5 360 1000
Soil 76.4 720 1000
Sediment 2.25 3.24e+003 0
Persistence Time: 352 hr