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CAS Number: 89964-07-8
SMILES : OCCOCCOCCOCCOCCOC(COC1C(COC(=O)(CCCCCCCCCCC))OCCOCCOCCOCCOCCO)C1OC(=O
)(C)
CHEM : Sorbitan, mono-9-octadecenoate, poly(oxy-1,2-ethanediyl) derivs., ace
tate, (Z)-
MOL FOR: C40 H76 O17
MOL WT : 829.04
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) = 0.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 814.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.2E-025 (Modified Grain method)
VP (Pa, 25 deg C) : 5.59E-023 (Modified Grain method)
Subcooled liquid VP: 2.15E-021 mm Hg (25 deg C, Mod-Grain method)
: 2.87E-019 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.4
log Kow used: 0.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 64161 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.57E-032 atm-m3/mole (1.59E-027 Pa-m3/mole)
Group Method: 1.40E-045 atm-m3/mole (1.42E-040 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: 1.909E-025 atm-m3/mole (1.934E-020 Pa-m3/mole)
VP: 4.2E-025 mm Hg (source: MPBPVP)
WS: 2.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.35 (KowWin est)
Log Kaw used: -30.193 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 30.543
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -2.6938
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1704 (months )
Biowin4 (Primary Survey Model) : 3.5304 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8108
Biowin6 (MITI Non-Linear Model): 0.0702
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2231
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): 2.87E-019 Pa (2.15E-021 mm Hg)
Log Koa (Koawin est ): 30.543
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.05E+013
Octanol/air (Koa) model: 8.57E+017
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 = 197.6298 E-12 cm3/molecule-sec
Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.649 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 : 7580 L/kg (MCI method)
Log Koc: 3.880 (MCI method)
Koc : 0.3392 L/kg (Kow method)
Log Koc: -0.470 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.529E-001 L/mol-sec
Kb Half-Life at pH 8: 52.477 days
Kb Half-Life at pH 7: 1.437 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) = -4.0291 days (HL = 9.351e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.029 (BCF = 0.9357)
Log BAF Arnot-Gobas method (upper trophic) = -0.029 (BAF = 0.9357)
log Kow used: 0.35 (estimated)
Volatilization from Water:
Henry LC: 1.57E-032 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.074E+029 hours (4.474E+027 days)
Half-Life from Model Lake : 1.171E+030 hours (4.881E+028 days)
Removal In Wastewater Treatment:
Total removal: 1.86 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 9.38e-011 1.3 1000
Water 8.11 1.44e+003 1000
Soil 87.3 2.88e+003 1000
Sediment 4.64 1.3e+004 0
Persistence Time: 3e+003 hr