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CAS Number: 10039-33-5
SMILES : [Sn](CCCCCCCC)(CCCCCCCC)(OC(=O)C=CC(=O)OCC(CC)CCCC)OC(=O)C=CC(=O)OCC(
CC)CCCC
CHEM : 5,7,12-Trioxa-6-stannaoctadeca-2,9-dienoic acid, 14-ethyl-6,6-dioctyl
-4,8,11-trioxo-, 2-ethylhexyl ester
MOL FOR: C40 H72 O8 Sn1
MOL WT : 799.73
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
Water Solubility (mg/L): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 13.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 669.39 (Adapted Stein & Brown method)
Melting Pt (deg C): 291.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.19E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 1.58E-013 (Modified Grain method)
Subcooled liquid VP: 1.1E-012 mm Hg (25 deg C, Mod-Grain method)
: 1.46E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.422e-011
log Kow used: 13.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.9973e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
SHOULD NOT BE PROFILED
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.77E-007 atm-m3/mole (1.80E-002 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.832E-005 atm-m3/mole (2.869E+000 Pa-m3/mole)
VP: 1.19E-015 mm Hg (source: MPBPVP)
WS: 4.42E-011 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 13.15 (KowWin est)
Log Kaw used: -5.140 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.290
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1489
Biowin2 (Non-Linear Model) : 0.9992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9057 (weeks )
Biowin4 (Primary Survey Model) : 4.2281 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2646
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5706
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): 1.47E-010 Pa (1.1E-012 mm Hg)
Log Koa (Koawin est ): 18.290
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.05E+004
Octanol/air (Koa) model: 4.79E+005
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 = 75.3700 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 77.2320 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.703 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.662 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 6.549 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 3.274 Days (at 7E11 mol/cm3) [Trans-isomer]
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 : 1.386E+007 L/kg (MCI method)
Log Koc: 7.142 (MCI method)
Koc : 4.065E+007 L/kg (Kow method)
Log Koc: 7.609 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.220E-001 L/mol-sec
Kb Half-Life at pH 8: 19.009 days
Kb Half-Life at pH 7: 190.087 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.510 (BCF = 323.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.1336 days (HL = 13.6 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8949)
Log BAF Arnot-Gobas method (upper trophic) = 0.133 (BAF = 1.358)
log Kow used: 13.15 (estimated)
Volatilization from Water:
Henry LC: 1.77E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9357 hours (389.9 days)
Half-Life from Model Lake : 1.023E+005 hours (4263 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 0.269 3.33 1000
Water 23 360 1000
Soil 76.7 720 1000
Sediment 0.0134 3.24e+003 0
Persistence Time: 501 hr