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CAS Number: 67649-65-4
SMILES : CCCCCCCCCCCC[Sn](SCC(=O)OCCCCCC(C)C)(SCC(=O)OCCCCCC(C)C)SCC(=O)OCCCCC
C(C)C
CHEM :
MOL FOR: C42 H82 O6 S3 Sn1
MOL WT : 898.01
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 16.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 756.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 332.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.6E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 2.13E-016 (Modified Grain method)
Subcooled liquid VP: 4.9E-015 mm Hg (25 deg C, Mod-Grain method)
: 6.53E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.668e-014
log Kow used: 16.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.9801e-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: 1.133E-004 atm-m3/mole (1.148E+001 Pa-m3/mole)
VP: 1.6E-018 mm Hg (source: MPBPVP)
WS: 1.67E-014 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) : 0.9510
Biowin2 (Non-Linear Model) : 0.9871
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9337 (months )
Biowin4 (Primary Survey Model) : 3.5081 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4880
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7331
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): 6.53E-013 Pa (4.9E-015 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.59E+006
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 = 62.9302 E-12 cm3/molecule-sec
Half-Life = 0.170 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.040 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: 11.034 (MCI method)
Koc : 7.148E+009 L/kg (Kow method)
Log Koc: 9.854 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.040E+000 L/mol-sec
Kb Half-Life at pH 8: 1.985 days
Kb Half-Life at pH 7: 19.855 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) = 0.7908 days (HL = 6.177 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: 16.38 (estimated)
Volatilization from Water:
Henry LC: 0.000113 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 18.54 hours
Half-Life from Model Lake : 453.5 hours (18.9 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 0.0886 4.08 1000
Water 12.7 1.44e+003 1000
Soil 87.2 2.88e+003 1000
Sediment 0.00852 1.3e+004 0
Persistence Time: 1.79e+003 hr