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CAS Number: 71617-69-1
SMILES : O=C(OCC1OC(C(C1O)O)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC
CHEM : SORBITAN, DIHEXADECANOATE
MOL FOR: C38 H72 O7
MOL WT : 640.99
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 13.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 667.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 289.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.5E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 3.33E-017 (Modified Grain method)
Subcooled liquid VP: 2.18E-016 mm Hg (25 deg C, Mod-Grain method)
: 2.91E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.964e-010
log Kow used: 13.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.4099e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.14E-012 atm-m3/mole (3.18E-007 Pa-m3/mole)
Group Method: 4.55E-016 atm-m3/mole (4.62E-011 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: 1.074E-009 atm-m3/mole (1.088E-004 Pa-m3/mole)
VP: 2.5E-019 mm Hg (source: MPBPVP)
WS: 1.96E-010 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 13.63 (KowWin est)
Log Kaw used: -9.892 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.522
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9777
Biowin2 (Non-Linear Model) : 0.9896
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9710 (weeks )
Biowin4 (Primary Survey Model) : 4.1682 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.3495
Biowin6 (MITI Non-Linear Model): 0.9616
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.3310
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): 2.91E-014 Pa (2.18E-016 mm Hg)
Log Koa (Koawin est ): 23.522
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.03E+008
Octanol/air (Koa) model: 8.17E+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 = 77.2794 E-12 cm3/molecule-sec
Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.661 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 : 9.155E+005 L/kg (MCI method)
Log Koc: 5.962 (MCI method)
Koc : 2.628E+007 L/kg (Kow method)
Log Koc: 7.420 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.241E-001 L/mol-sec
Kb Half-Life at pH 8: 64.648 days
Kb Half-Life at pH 7: 1.770 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.873 (BCF = 7.472 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6765 days (HL = 4.748 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8932)
Log BAF Arnot-Gobas method (upper trophic) = -0.045 (BAF = 0.9023)
log Kow used: 13.63 (estimated)
Volatilization from Water:
Henry LC: 3.14E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.721E+008 hours (1.967E+007 days)
Half-Life from Model Lake : 5.15E+009 hours (2.146E+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 0.268 3.32 1000
Water 23 360 1000
Soil 76.7 720 1000
Sediment 0.000292 3.24e+003 0
Persistence Time: 501 hr