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CAS Number: 69226-44-4
SMILES : CCCCCCCC[Sn]1(SCC(=O)OCCOC(=O)CS1)CCCCCCCC
CHEM :
MOL FOR: C22 H42 O4 S2 Sn1
MOL WT : 553.41
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 8.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 598.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 258.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.21E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 2.95E-011 (Modified Grain method)
Subcooled liquid VP: 7.92E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.06E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.737e-005
log Kow used: 8.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0028913 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: 9.265E-009 atm-m3/mole (9.387E-004 Pa-m3/mole)
VP: 2.21E-013 mm Hg (source: MPBPVP)
WS: 1.74E-005 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) : 1.0493
Biowin2 (Non-Linear Model) : 0.9991
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8533 (weeks )
Biowin4 (Primary Survey Model) : 4.0454 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6571
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2690
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.06E-008 Pa (7.92E-011 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 284
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 = 47.9321 E-12 cm3/molecule-sec
Half-Life = 0.223 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.678 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 : 2.315E+005 L/kg (MCI method)
Log Koc: 5.365 (MCI method)
Koc : 3.17E+005 L/kg (Kow method)
Log Koc: 5.501 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 4.186 (BCF = 1.534e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5786 days (HL = 0.2639 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.394 (BCF = 2.479)
Log BAF Arnot-Gobas method (upper trophic) = 0.431 (BAF = 2.697)
log Kow used: 8.51 (estimated)
Volatilization from Water:
Henry LC: 9.26E-009 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 1.487E+005 hours (6195 days)
Half-Life from Model Lake : 1.622E+006 hours (6.758E+004 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.351 5.35 1000
Water 20.1 360 1000
Soil 71.7 720 1000
Sediment 7.85 3.24e+003 0
Persistence Time: 560 hr