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CAS Num: 009005-66-7
SMILES : OCCOCCOCCOCCOCCOC(COC(=O)(CCCCCCCCCCCCCCC))C1C(OCCOCCOCCOCCOCCO)C(OCC
OCCOCCOCCOCCO)CO1
CHEM : Sorbitan, monohexadecanoate, poly(oxy-1,2-ethanediyl) derivs.
MOL FOR: C52 H102 O21
MOL WT : 1063.38
------------------------------ 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) = -0.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 1048.20 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.65E-034 (Modified Grain method)
VP (Pa, 25 deg C) : 2.21E-032 (Modified Grain method)
Subcooled liquid VP: 8.48E-031 mm Hg (25 deg C, Mod-Grain method)
: 1.13E-028 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.1365
log Kow used: -0.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.3088e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.80E-040 atm-m3/mole (6.89E-035 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: 1.025E-029 atm-m3/mole (1.039E-024 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 0.137 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.06 (KowWin est)
Log Kaw used: -37.556 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 37.496
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -4.5577
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6290 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.0441 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6298
Biowin6 (MITI Non-Linear Model): 0.0048
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.1051
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): 1.13E-028 Pa (8.48E-031 mm Hg)
Log Koa (Koawin est ): 37.496
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.65E+022
Octanol/air (Koa) model: 7.69E+024
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 = 278.9238 E-12 cm3/molecule-sec
Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.610 Min
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 : 2.644E+009 L/kg (MCI method)
Log Koc: 9.422 (MCI method)
Koc : 0.234 L/kg (Kow method)
Log Koc: -0.631 (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) = -3.9645 days (HL = 0.0001085 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.041 (BCF = 0.9097)
Log BAF Arnot-Gobas method (upper trophic) = -0.041 (BAF = 0.9097)
log Kow used: -0.06 (estimated)
Volatilization from Water:
Henry LC: 6.8E-040 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.808E+036 hours (1.17E+035 days)
Half-Life from Model Lake : 3.063E+037 hours (1.276E+036 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 2.05e-009 0.92 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