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CAS Number: 27107-89-7
SMILES : [Sn](SCC(=O)OCC(CC)CCCC)(SCC(=O)OCC(CC)CCCC)(SCC(=O)OCC(CC)CCCC)CCCCC
CCC
CHEM : 8-Oxa-3,5-dithia-4-stannatetradecanoic acid, 10-ethyl-4-[[2-[(2-ethyl
hexyl)oxy]-2-oxoethyl]thio]-4-octyl-7-oxo-, 2-ethy
MOL FOR: C38 H74 O6 S3 Sn1
MOL WT : 841.90
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) = 14.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 710.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 310.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.43E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 7.24E-015 (Modified Grain method)
Subcooled liquid VP: 8.77E-014 mm Hg (25 deg C, Mod-Grain method)
: 1.17E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.907e-012
log Kow used: 14.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.419e-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: 3.154E-005 atm-m3/mole (3.196E+000 Pa-m3/mole)
VP: 5.43E-017 mm Hg (source: MPBPVP)
WS: 1.91E-012 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) : 1.3030
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9527 (weeks )
Biowin4 (Primary Survey Model) : 4.3962 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4573
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3241
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): 1.17E-011 Pa (8.77E-014 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.57E+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 = 59.3642 E-12 cm3/molecule-sec
Half-Life = 0.180 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.162 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: 10.110 (MCI method)
Koc : 5.889E+008 L/kg (Kow method)
Log Koc: 8.770 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.596E+000 L/mol-sec
Kb Half-Life at pH 8: 3.091 days
Kb Half-Life at pH 7: 30.907 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.000 (BCF = 100 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3365 days (HL = 2.17 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8932)
log Kow used: 14.42 (estimated)
Volatilization from Water:
Henry LC: 3.15E-005 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 56.82 hours (2.367 days)
Half-Life from Model Lake : 863.1 hours (35.96 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 0.325 4.32 1000
Water 22.5 360 1000
Soil 76.6 720 1000
Sediment 0.505 3.24e+003 0
Persistence Time: 513 hr