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CAS Number: 8007-43-0
SMILES : C1(OC(=O)CCCCCCCC=CCCCCCCCC)COC(C(OC(=O)CCCCCCCC=CCCCCCCC)CO)C1O
CHEM : Sorbitan, (Z)-9-octadecenoate (2:3)
MOL FOR: C41 H74 O7
MOL WT : 679.04
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 13.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 709.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 310.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.35E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 7.13E-019 (Modified Grain method)
Subcooled liquid VP: 8.48E-018 mm Hg (25 deg C, Mod-Grain method)
: 1.13E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.518e-011
log Kow used: 13.83 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.7904e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.69E-012 atm-m3/mole (5.76E-007 Pa-m3/mole)
Group Method: 8.88E-017 atm-m3/mole (9.00E-012 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: 6.358E-011 atm-m3/mole (6.442E-006 Pa-m3/mole)
VP: 5.35E-021 mm Hg (source: MPBPVP)
WS: 7.52E-011 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 13.83 (KowWin est)
Log Kaw used: -9.633 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.463
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9596
Biowin2 (Non-Linear Model) : 0.9823
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8869 (weeks )
Biowin4 (Primary Survey Model) : 4.1133 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1188
Biowin6 (MITI Non-Linear Model): 0.8380
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6596
Ready Biodegradability Prediction: YES
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-015 Pa (8.48E-018 mm Hg)
Log Koa (Koawin est ): 23.463
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.65E+009
Octanol/air (Koa) model: 7.13E+010
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 = 182.1078 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 197.3078 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.705 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.651 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.688 Hrs (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 : 5.8E+006 L/kg (MCI method)
Log Koc: 6.763 (MCI method)
Koc : 3.39E+007 L/kg (Kow method)
Log Koc: 7.530 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.282E-002 L/mol-sec
Kb Half-Life at pH 8: 187.349 days
Kb Half-Life at pH 7: 5.129 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.779 (BCF = 6.008 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8778 days (HL = 7.547 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8932)
Log BAF Arnot-Gobas method (upper trophic) = -0.039 (BAF = 0.9141)
log Kow used: 13.83 (estimated)
Volatilization from Water:
Henry LC: 5.69E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.681E+008 hours (1.117E+007 days)
Half-Life from Model Lake : 2.925E+009 hours (1.219E+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 0.0599 0.604 1000
Water 24.4 360 1000
Soil 75.6 720 1000
Sediment 0.00124 3.24e+003 0
Persistence Time: 469 hr