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CAS Number: 31566-31-1

SMILES : OCC(O)COC(=O)CCCCCCCCCCCCCCCCC

CHEM : Octadecanoic acid, monoester with 1,2,3-propanetriol

MOL FOR: C21 H42 O4

MOL WT : 358.57

------------------------------ 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) = 6.62

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 448.36 (Adapted Stein & Brown method)

Melting Pt (deg C): 166.17 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.27E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 1.7E-007 (Modified Grain method)

MP (exp database): 57 deg C

Subcooled liquid VP: 2.52E-009 mm Hg (25 deg C, Mod-Grain method)

: 3.36E-007 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.0123

log Kow used: 6.62 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.11638 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 3.85E-008 atm-m3/mole (3.90E-003 Pa-m3/mole)

Group Method: 1.23E-011 atm-m3/mole (1.24E-006 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: 4.871E-008 atm-m3/mole (4.936E-003 Pa-m3/mole)

VP: 1.27E-009 mm Hg (source: MPBPVP)

WS: 0.0123 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.62 (KowWin est)

Log Kaw used: -5.803 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.423

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1769

Biowin2 (Non-Linear Model) : 0.9977

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1653 (weeks )

Biowin4 (Primary Survey Model) : 4.0873 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.1506

Biowin6 (MITI Non-Linear Model): 0.9863

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.1781

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): 3.36E-007 Pa (2.52E-009 mm Hg)

Log Koa (Koawin est ): 12.423

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

Mackay model : 8.93

Octanol/air (Koa) model: 0.65

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.997

Mackay model : 0.999

Octanol/air (Koa) model: 0.981

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 37.8665 E-12 cm3/molecule-sec

Half-Life = 0.282 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.390 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.998 (Junge-Pankow, Mackay avg)

0.981 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1066 L/kg (MCI method)

Log Koc: 3.028 (MCI method)

Koc : 4993 L/kg (Kow method)

Log Koc: 3.698 (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 = 2.658 (BCF = 455.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7834 days (HL = 0.1647 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.581 (BCF = 38.13)

Log BAF Arnot-Gobas method (upper trophic) = 1.584 (BAF = 38.34)

log Kow used: 6.62 (estimated)

Volatilization from Water:

Henry LC: 3.85E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.88E+004 hours (1200 days)

Half-Life from Model Lake : 3.143E+005 hours (1.31E+004 days)

Removal In Wastewater Treatment:

Total removal: 93.58 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 92.80 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.436 6.78 1000

Water 22 360 1000

Soil 76.8 720 1000

Sediment 0.682 3.24e+003 0

Persistence Time: 533 hr

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