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CAS Number: 9005-70-3
SMILES : CCCCCCCCC=CCCCCCCCC(=O)(OC1C(OC(=O)(CCCCCCCC=CCCCCCCCC))C(C(OCCOCCOCC
OCCOCCO)COC(=O)(CCCCCCCC=CCCCCCCCC))OC1)
CHEM : Sorbitan, tri-9-octadecenoate, poly(oxy-1,2-ethanediyl) derivs., (Z,Z
,Z)-
MOL FOR: C70 H128 O13
MOL WT : 1177.79
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 v1.68 estimate) = 20.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1095.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.06E-034 (Modified Grain method)
VP (Pa, 25 deg C) : 1.21E-031 (Modified Grain method)
Subcooled liquid VP: 4.64E-030 mm Hg (25 deg C, Mod-Grain method)
: 6.19E-028 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.718e-019
log Kow used: 20.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.1778e-006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.65E-020 atm-m3/mole (3.69E-015 Pa-m3/mole)
Group Method: 1.20E-026 atm-m3/mole (1.21E-021 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: 5.702E+003 atm-m3/mole (5.777E+008 Pa-m3/mole)
VP: 1E-015 mm Hg (source: MPBPVP)
WS: 2.72E-019 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 20.34 (KowWin est)
Log Kaw used: -17.826 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 38.166
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.8908
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0200 (months )
Biowin4 (Primary Survey Model) : 3.7136 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0732
Biowin6 (MITI Non-Linear Model): 0.2621
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4822
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): 6.19E-028 Pa (4.64E-030 mm Hg)
Log Koa (Koawin est ): 38.166
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.85E+021
Octanol/air (Koa) model: 3.6E+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 = 332.4283 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 355.2283 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 23.166 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 21.679 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 39.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 60.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 42.314 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 27.504 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: 12.811 (MCI method)
Koc : 1.229E+011 L/kg (Kow method)
Log Koc: 11.090 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.049E-001 L/mol-sec
Kb Half-Life at pH 8: 76.500 days
Kb Half-Life at pH 7: 2.094 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) = 1.9592 days (HL = 91.04 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: 20.34 (estimated)
Volatilization from Water:
Henry LC: 3.65E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.505E+016 hours (2.294E+015 days)
Half-Life from Model Lake : 6.005E+017 hours (2.502E+016 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 0.0107 0.369 1000
Water 13.8 1.44e+003 1000
Soil 86.2 2.88e+003 1000
Sediment 1.01e-006 1.3e+004 0
Persistence Time: 1.63e+003 hr