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CAS Number: 9005-65-6

SMILES : OCCOCCOCCOCCOCCOC(COC(=O)(CCCCCCCC=CCCCCCCCC))C1C(OCCOCCOCCOCCOCCO)C(

OCCOCCOCCOCCOCCO)CO1

CHEM : Sorbitan, mono-9-octadecenoate, poly(oxy-1,2-ethanediyl) derivs., (Z)

-

MOL FOR: C54 H104 O21

MOL WT : 1089.42

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Physical Property Inputs:

------------------------------ EPI SUMMARY (v3.20) --------------------------

Water Solubility (mg/L): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 0.70

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

Boiling Pt (deg C): 1074.99 (Adapted Stein & Brown method)

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

VP(mm Hg,25 deg C): 1.67E-035 (Modified Grain method)

VP (Pa, 25 deg C) : 2.22E-033 (Modified Grain method)

Subcooled liquid VP: 8.55E-032 mm Hg (25 deg C, Mod-Grain method)

: 1.14E-029 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.01999

log Kow used: 0.70 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 25013 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.05E-039 atm-m3/mole (1.07E-034 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 7.171E-029 atm-m3/mole (7.266E-024 Pa-m3/mole)

VP: 1E-030 mm Hg (source: MPBPVP)

WS: 0.02 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.70 (KowWin est)

Log Kaw used: -37.367 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 38.067

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -4.5701

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.5714 (recalcitrant)

Biowin4 (Primary Survey Model) : 3.0065 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5647

Biowin6 (MITI Non-Linear Model): 0.0024

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -2.2521

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): 1.14E-029 Pa (8.55E-032 mm Hg)

Log Koa (Koawin est ): 38.067

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

Mackay model : 2.63E+023

Octanol/air (Koa) model: 2.86E+025

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 = 334.7953 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 342.3954 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 23.002 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 22.492 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 126.941 Min (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 82.512 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 : 8.78E+009 L/kg (MCI method)

Log Koc: 9.943 (MCI method)

Koc : 0.6161 L/kg (Kow method)

Log Koc: -0.210 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 6.204E-002 L/mol-sec

Kb Half-Life at pH 8: 129.295 days

Kb Half-Life at pH 7: 3.540 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) = -3.5978 days (HL = 0.0002525 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.006 (BCF = 0.9874)

Log BAF Arnot-Gobas method (upper trophic) = -0.006 (BAF = 0.9874)

log Kow used: 0.70 (estimated)

Volatilization from Water:

Henry LC: 1.05E-039 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.84E+036 hours (7.668E+034 days)

Half-Life from Model Lake : 2.008E+037 hours (8.366E+035 days)

Removal In Wastewater Treatment:

Total removal: 1.87 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.77 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 3.12e-008 0.563 1000

Water 0.548 4.32e+003 1000

Soil 52.1 8.64e+003 1000

Sediment 47.4 3.89e+004 0

Persistence Time: 1.51e+004 hr

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