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CAS Num: 026266-58-0

SMILES : OCC(C(C(C(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CC

CCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC

CHEM : Sorbitan, tri-9-octadecenoate, (Z,Z,Z)-

MOL FOR: C96 H174 O11

MOL WT : 1504.45

------------------------------ 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) = 37.45

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

Boiling Pt (deg C): 1363.75 (Adapted Stein & Brown method)

Melting Pt (deg C): 349.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.31E-043 (Modified Grain method)

VP (Pa, 25 deg C) : 4.41E-041 (Modified Grain method)

Subcooled liquid VP: 1.69E-039 mm Hg (25 deg C, Mod-Grain method)

: 2.26E-037 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3.571e-036

log Kow used: 37.45 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.5045e-006 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 3.12E-009 atm-m3/mole (3.16E-004 Pa-m3/mole)

Group Method: 1.31E-012 atm-m3/mole (1.33E-007 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: 5.544E+020 atm-m3/mole (5.617E+025 Pa-m3/mole)

VP: 1E-015 mm Hg (source: MPBPVP)

WS: 3.57E-036 mg/L (source: WSKOWWIN)

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

Log Kow used: 37.45 (KowWin est)

Log Kaw used: -6.894 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 44.344

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.6031

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2273 (months )

Biowin4 (Primary Survey Model) : 4.2968 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.5354

Biowin6 (MITI Non-Linear Model): 0.9622

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3142

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 2.25E-037 Pa (1.69E-039 mm Hg)

Log Koa (Koawin est ): 44.344

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

Mackay model : 1.33E+031

Octanol/air (Koa) model: 5.42E+031

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 = 397.2849 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 435.2849 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 19.384 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 17.692 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 65.000000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 100.000000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 25.388 Min (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 16.502 Min (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

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 : 1E+010 L/kg (MCI method)

Log Koc: 24.140 (MCI method)

Koc : 1.251E+021 L/kg (Kow method)

Log Koc: 21.097 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.477E-001 L/mol-sec

Kb Half-Life at pH 8: 54.320 days

Kb Half-Life at pH 7: 1.487 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 5.6105 days (HL = 4.078e+005 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)

log Kow used: 37.45 (estimated)

Volatilization from Water:

Henry LC: 1.31E-012 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.734E+009 hours (7.223E+007 days)

Half-Life from Model Lake : 1.891E+010 hours (7.88E+008 days)

Removal In Wastewater Treatment:

Total removal: 94.04 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.26 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 0.00746 0.256 1000

Water 13.9 1.44e+003 1000

Soil 86.1 2.88e+003 1000

Sediment 7.9e-024 1.3e+004 0

Persistence Time: 1.62e+003 hr

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