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CAS Num: 001338-41-6
SMILES : O(CC1O)C(C1O)C(O)COC(=O)CCCCCCCCCCCCCCCCC
CHEM : Sorbitan, monooctadecanoate
MOL FOR: C24 H46 O6
MOL WT : 430.63
------------------------------ 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) = 6.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 531.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 222.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.24E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 1.23E-010 (Modified Grain method)
MP (exp database): 56-58 deg C
Subcooled liquid VP: 1.79E-012 mm Hg (25 deg C, Mod-Grain method)
: 2.38E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.01218
log Kow used: 6.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.384 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.61E-012 atm-m3/mole (1.63E-007 Pa-m3/mole)
Group Method: 2.23E-019 atm-m3/mole (2.26E-014 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: 4.298E-011 atm-m3/mole (4.355E-006 Pa-m3/mole)
VP: 9.24E-013 mm Hg (source: MPBPVP)
WS: 0.0122 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.10 (KowWin est)
Log Kaw used: -10.182 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.282
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9540
Biowin2 (Non-Linear Model) : 0.9394
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1573 (weeks )
Biowin4 (Primary Survey Model) : 4.1031 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1065
Biowin6 (MITI Non-Linear Model): 0.9252
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0260
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): 2.39E-010 Pa (1.79E-012 mm Hg)
Log Koa (Koawin est ): 16.282
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.26E+004
Octanol/air (Koa) model: 4.7E+003
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 = 63.0779 E-12 cm3/molecule-sec
Half-Life = 0.170 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.035 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 : 2423 L/kg (MCI method)
Log Koc: 3.384 (MCI method)
Koc : 2090 L/kg (Kow method)
Log Koc: 3.320 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.848E-002 L/mol-sec
Kb Half-Life at pH 8: 281.632 days
Kb Half-Life at pH 7: 7.711 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.318 (BCF = 207.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1017 days (HL = 0.07912 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.439 (BCF = 27.51)
Log BAF Arnot-Gobas method (upper trophic) = 1.440 (BAF = 27.52)
log Kow used: 6.10 (estimated)
Volatilization from Water:
Henry LC: 1.61E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.546E+008 hours (3.144E+007 days)
Half-Life from Model Lake : 8.232E+009 hours (3.43E+008 days)
Removal In Wastewater Treatment:
Total removal: 92.54 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.77 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 0.153 4.07 1000
Water 19.1 360 1000
Soil 79.3 720 1000
Sediment 1.41 3.24e+003 0
Persistence Time: 624 hr