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CAS Num: 026266-57-9
SMILES : O=C(OCC(C(C(C(O)CO)O)O)O)CCCCCCCCCCCCCCC
CHEM : Sorbitan, monohexadecanoate
MOL FOR: C22 H44 O7
MOL WT : 420.59
------------------------------ 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) = 4.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 558.09 (Adapted Stein & Brown method)
Melting Pt (deg C): 239.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.08E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 1.44E-013 (Modified Grain method)
Subcooled liquid VP: 2.26E-013 mm Hg (25 deg C, Mod-Grain method)
: 3.02E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.5088
log Kow used: 4.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2675.2 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.50E-012 atm-m3/mole (2.53E-007 Pa-m3/mole)
Group Method: 1.20E-025 atm-m3/mole (1.21E-020 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: 1.175E-015 atm-m3/mole (1.190E-010 Pa-m3/mole)
VP: 1.08E-015 mm Hg (source: MPBPVP)
WS: 0.509 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.28 (KowWin est)
Log Kaw used: -9.991 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.271
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.6236
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5081 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3862 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1987
Biowin6 (MITI Non-Linear Model): 0.9872
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0269
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): 3.01E-011 Pa (2.26E-013 mm Hg)
Log Koa (Koawin est ): 14.271
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.96E+004
Octanol/air (Koa) model: 45.8
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 = 66.2782 E-12 cm3/molecule-sec
Half-Life = 0.161 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.937 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 : 8527 L/kg (MCI method)
Log Koc: 3.931 (MCI method)
Koc : 253.5 L/kg (Kow method)
Log Koc: 2.404 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.553E-002 L/mol-sec
Kb Half-Life at pH 8: 1.414 years
Kb Half-Life at pH 7: 14.145 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.114 (BCF = 12.99 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.4686 days (HL = 0.0034 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.100 (BCF = 12.58)
Log BAF Arnot-Gobas method (upper trophic) = 1.100 (BAF = 12.58)
log Kow used: 4.28 (estimated)
Volatilization from Water:
Henry LC: 2.5E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.803E+008 hours (2.001E+007 days)
Half-Life from Model Lake : 5.24E+009 hours (2.183E+008 days)
Removal In Wastewater Treatment:
Total removal: 44.19 percent
Total biodegradation: 0.43 percent
Total sludge adsorption: 43.76 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 0.482 3.87 1000
Water 24.4 208 1000
Soil 71.2 416 1000
Sediment 3.93 1.87e+003 0
Persistence Time: 316 hr