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CAS Number: 63438-80-2
SMILES : O=C(CS[Sn](SCC(=O)OCCCCCC(C)C)(SCC(=O)OCCCCCC(C)C)CCC(=O)OCCCC)OCCCCC
C(C)C
CHEM : Propanoic acid, 3-[tris[[2-(isooctyloxy)-2-oxoethyl]thio]stannyl]-, b
utyl ester
MOL FOR: C37 H70 O8 S3 Sn1
MOL WT : 857.86
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) = 12.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 725.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 317.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.8E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 2.41E-015 (Modified Grain method)
Subcooled liquid VP: 3.56E-014 mm Hg (25 deg C, Mod-Grain method)
: 4.74E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.65e-011
log Kow used: 12.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.5786e-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 : Incomplete
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: 3.055E-007 atm-m3/mole (3.096E-002 Pa-m3/mole)
VP: 1.8E-017 mm Hg (source: MPBPVP)
WS: 6.65E-011 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1443
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1626 (months )
Biowin4 (Primary Survey Model) : 3.7950 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6547
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7490
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): 4.75E-012 Pa (3.56E-014 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.32E+005
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 53.8200 E-12 cm3/molecule-sec
Half-Life = 0.199 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.385 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1E+010 L/kg (MCI method)
Log Koc: 10.197 (MCI method)
Koc : 4.977E+007 L/kg (Kow method)
Log Koc: 7.697 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.127E+000 L/mol-sec
Kb Half-Life at pH 8: 1.944 days
Kb Half-Life at pH 7: 19.438 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.837 (BCF = 686.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2097 days (HL = 0.06171 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: 12.48 (estimated)
Volatilization from Water:
Henry LC: 3.06E-007 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 5616 hours (234 days)
Half-Life from Model Lake : 6.151E+004 hours (2563 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 0.0675 4.77 1000
Water 6.93 1.44e+003 1000
Soil 59.5 2.88e+003 1000
Sediment 33.5 1.3e+004 0
Persistence Time: 2.66e+003 hr