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CAS Num: 026266-58-0
SMILES : OCC(C(C(C(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CC
CCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC
CHEM : Sorbitan, tri-9-octadecenoate, (Z,Z,Z)-
MOL FOR: C96 H174 O11
MOL WT : 1504.45
------------------------------ 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) = 37.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 1363.75 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.31E-043 (Modified Grain method)
VP (Pa, 25 deg C) : 4.41E-041 (Modified Grain method)
Subcooled liquid VP: 1.69E-039 mm Hg (25 deg C, Mod-Grain method)
: 2.26E-037 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.571e-036
log Kow used: 37.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.5045e-006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.12E-009 atm-m3/mole (3.16E-004 Pa-m3/mole)
Group Method: 1.31E-012 atm-m3/mole (1.33E-007 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: 5.544E+020 atm-m3/mole (5.617E+025 Pa-m3/mole)
VP: 1E-015 mm Hg (source: MPBPVP)
WS: 3.57E-036 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 37.45 (KowWin est)
Log Kaw used: -6.894 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 44.344
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.6031
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2273 (months )
Biowin4 (Primary Survey Model) : 4.2968 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.5354
Biowin6 (MITI Non-Linear Model): 0.9622
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3142
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): 2.25E-037 Pa (1.69E-039 mm Hg)
Log Koa (Koawin est ): 44.344
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.33E+031
Octanol/air (Koa) model: 5.42E+031
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 = 397.2849 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 435.2849 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 19.384 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 17.692 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 65.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 100.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 25.388 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 16.502 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: 24.140 (MCI method)
Koc : 1.251E+021 L/kg (Kow method)
Log Koc: 21.097 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.477E-001 L/mol-sec
Kb Half-Life at pH 8: 54.320 days
Kb Half-Life at pH 7: 1.487 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) = 5.6105 days (HL = 4.078e+005 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: 37.45 (estimated)
Volatilization from Water:
Henry LC: 1.31E-012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.734E+009 hours (7.223E+007 days)
Half-Life from Model Lake : 1.891E+010 hours (7.88E+008 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 0.00746 0.256 1000
Water 13.9 1.44e+003 1000
Soil 86.1 2.88e+003 1000
Sediment 7.9e-024 1.3e+004 0
Persistence Time: 1.62e+003 hr