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CAS Number: 68238-87-9

SMILES : O1C(C(OC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCC(C)C)C(O)C(O)C1

CHEM : Sorbitan, diisooctadecanoate

MOL FOR: C42 H80 O7

MOL WT : 697.10

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

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

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

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

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

Physical Property Inputs:

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 14.60

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

Boiling Pt (deg C): 695.81 (Adapted Stein & Brown method)

Melting Pt (deg C): 304.07 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.79E-020 (Modified Grain method)

VP (Pa, 25 deg C) : 2.39E-018 (Modified Grain method)

Subcooled liquid VP: 2.37E-017 mm Hg (25 deg C, Mod-Grain method)

: 3.16E-015 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.244e-011

log Kow used: 14.60 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6.971e-007 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 9.76E-012 atm-m3/mole (9.89E-007 Pa-m3/mole)

Group Method: 2.62E-015 atm-m3/mole (2.66E-010 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: 1.320E-009 atm-m3/mole (1.337E-004 Pa-m3/mole)

VP: 1.79E-020 mm Hg (source: MPBPVP)

WS: 1.24E-011 mg/L (source: WSKOWWIN)

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

Log Kow used: 14.60 (KowWin est)

Log Kaw used: -9.399 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 23.999

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7341

Biowin2 (Non-Linear Model) : 0.5188

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2504 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5491 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9892

Biowin6 (MITI Non-Linear Model): 0.7819

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.1243

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): 3.16E-015 Pa (2.37E-017 mm Hg)

Log Koa (Koawin est ): 23.999

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

Mackay model : 9.49E+008

Octanol/air (Koa) model: 2.45E+011

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 = 78.7994 E-12 cm3/molecule-sec

Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.629 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 : 7.144E+006 L/kg (MCI method)

Log Koc: 6.854 (MCI method)

Koc : 9.039E+007 L/kg (Kow method)

Log Koc: 7.956 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 8.345E-002 L/mol-sec

Kb Half-Life at pH 8: 96.126 days

Kb Half-Life at pH 7: 2.632 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

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

Log Biotransformation Half-life (HL) = 0.7377 days (HL = 5.466 days)

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

Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8945)

log Kow used: 14.60 (estimated)

Volatilization from Water:

Henry LC: 9.76E-012 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.584E+008 hours (6.599E+006 days)

Half-Life from Model Lake : 1.728E+009 hours (7.199E+007 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 0.115 3.26 1000

Water 16.6 900 1000

Soil 83.3 1.8e+003 1000

Sediment 0.000355 8.1e+003 0

Persistence Time: 1.15e+003 hr

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