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CAS Number: 68154-36-9

SMILES : OC1COC(C1O)C(COC(=O)(CCCCCCCCCCC))O

CHEM : Fatty acids, coco, monoesters with sorbitan

MOL FOR: C18 H34 O6

MOL WT : 346.47

------------------------------ EPI SUMMARY (v4.10) --------------------------

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 v1.68 estimate) = 3.15

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

Boiling Pt (deg C): 461.61 (Adapted Stein & Brown method)

Melting Pt (deg C): 176.35 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 9.34E-012 (Modified Grain method)

VP (Pa, 25 deg C) : 1.25E-009 (Modified Grain method)

Subcooled liquid VP: 3.48E-010 mm Hg (25 deg C, Mod-Grain method)

: 4.64E-008 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 13.19

log Kow used: 3.15 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5882.3 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 2.94E-013 atm-m3/mole (2.98E-008 Pa-m3/mole)

Group Method: 2.81E-020 atm-m3/mole (2.85E-015 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: 3.228E-013 atm-m3/mole (3.271E-008 Pa-m3/mole)

VP: 9.34E-012 mm Hg (source: MPBPVP)

WS: 13.2 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.15 (KowWin est)

Log Kaw used: -10.920 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 14.070

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9940

Biowin2 (Non-Linear Model) : 0.9808

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3433 (days-weeks )

Biowin4 (Primary Survey Model) : 4.2245 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.0604

Biowin6 (MITI Non-Linear Model): 0.9143

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8701

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): 4.64E-008 Pa (3.48E-010 mm Hg)

Log Koa (Koawin est ): 14.070

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

Mackay model : 64.7

Octanol/air (Koa) model: 28.8

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 54.5996 E-12 cm3/molecule-sec

Half-Life = 0.196 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.351 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 66.14 L/kg (MCI method)

Log Koc: 1.820 (MCI method)

Koc : 48.8 L/kg (Kow method)

Log Koc: 1.688 (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 v3.01):

Log BCF from regression-based method = 1.748 (BCF = 55.93 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.9366 days (HL = 0.01157 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.795 (BCF = 6.24)

Log BAF Arnot-Gobas method (upper trophic) = 0.795 (BAF = 6.24)

log Kow used: 3.15 (estimated)

Volatilization from Water:

Henry LC: 2.94E-013 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.707E+009 hours (1.545E+008 days)

Half-Life from Model Lake : 4.044E+010 hours (1.685E+009 days)

Removal In Wastewater Treatment:

Total removal: 7.19 percent

Total biodegradation: 0.14 percent

Total sludge adsorption: 7.05 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 0.0263 4.7 1000

Water 21.6 208 1000

Soil 78.3 416 1000

Sediment 0.0868 1.87e+003 0

Persistence Time: 438 hr

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