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CAS Number: 33568-99-9
SMILES : CC(C)CCCCCOC(=O)C=CC(=O)O[Sn](CCCCCCCC)(CCCCCCCC)OC(=O)C=CC(=O)OCCCCC
C(C)C
CHEM : 2-Butenoic acid, 4,4'-[(dioctylstannylene)bis(oxy)]bis[4-oxo-, diisoo
ctyl ester, (Z,Z)-
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) : 0.9320
Biowin2 (Non-Linear Model) : 0.9707
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3090 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6900 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2646
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0649
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 = 73.9792 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 75.8412 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.735 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.692 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 : 1.155E+007 L/kg (MCI method)
Log Koc: 7.063 (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 : 6.569E-001 L/mol-sec
Kb Half-Life at pH 8: 12.211 days
Kb Half-Life at pH 7: 122.110 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) = 1.0654 days (HL = 11.62 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8946)
Log BAF Arnot-Gobas method (upper trophic) = 0.081 (BAF = 1.205)
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 0.118 3.4 1000
Water 16.5 900 1000
Soil 83.3 1.8e+003 1000
Sediment 0.0161 8.1e+003 0
Persistence Time: 1.15e+003 hr