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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