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CAS Num: 002239-78-3

SMILES : CCCCCCCCCCCCCCCC(=O)OCCC

CHEM : HEXADECANOIC ACID, PROPYLESTER

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

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): 0.00014 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0186 (Modified Grain method)

MP (exp database): 20.4 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 0.001172

log Kow used: 8.23 (estimated)

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: 2.81E-002 atm-m3/mole (2.85E+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: 4.692E-002 atm-m3/mole (4.754E+003 Pa-m3/mole)

VP: 0.00014 mm Hg (source: MPBPVP)

WS: 0.00117 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 8.23 (KowWin est)

Log Kaw used: -0.176 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.406

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): 0.0187 Pa (0.00014 mm Hg)

Log Koa (Koawin est ): 8.406

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.000161

Octanol/air (Koa) model: 6.25E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00577

Mackay model : 0.0127

Octanol/air (Koa) model: 0.00498

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 21.7830 E-12 cm3/molecule-sec

Half-Life = 0.491 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.892 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00923 (Junge-Pankow, Mackay avg)

0.00498 (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 : 2.581E+005 L/kg (Kow method)

Log Koc: 5.412 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 2.417E-002 L/mol-sec

Kb Half-Life at pH 8: 331.881 days

Kb Half-Life at pH 7: 9.086 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.924 (BCF = 840.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.3779 days (HL = 2.387 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.444 (BCF = 27.8)

Log BAF Arnot-Gobas method (upper trophic) = 2.446 (BAF = 279.4)

log Kow used: 8.23 (estimated)

Volatilization from Water:

Henry LC: 0.0281 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.799 hours

Half-Life from Model Lake : 164.5 hours (6.854 days)

Removal In Wastewater Treatment:

Total removal: 94.04 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.14 percent

Total to Air: 0.12 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.3 11.8 1000

Water 23.6 360 1000

Soil 71.6 720 1000

Sediment 3.48 3.24e+003 0

Persistence Time: 438 hr

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