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CAS Number: 23850-94-4
SMILES : O=C(O[Sn](OC(=O)C(CC)CCCC)(OC(=O)C(CC)CCCC)CCCC)C(CC)CCCC
CHEM : Stannane, butyltris[(2-ethyl-1-oxohexyl)oxy]-
MOL FOR: C28 H54 O6 Sn1
MOL WT : 605.45
------------------------------ 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) = 7.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 489.82 (Adapted Stein & Brown method)
Melting Pt (deg C): 192.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.77E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.17E-007 (Modified Grain method)
Subcooled liquid VP: 4.96E-008 mm Hg (25 deg C, Mod-Grain method)
: 6.61E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0001529
log Kow used: 7.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.3925e-005 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 : 8.79E-004 atm-m3/mole (8.91E+001 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: 4.569E-006 atm-m3/mole (4.630E-001 Pa-m3/mole)
VP: 8.77E-010 mm Hg (source: MPBPVP)
WS: 0.000153 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.01 (KowWin est)
Log Kaw used: -1.444 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.454
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8930
Biowin2 (Non-Linear Model) : 0.8565
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0546 (weeks )
Biowin4 (Primary Survey Model) : 4.0505 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3646
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0995
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): 6.61E-006 Pa (4.96E-008 mm Hg)
Log Koa (Koawin est ): 8.454
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.454
Octanol/air (Koa) model: 6.98E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.942
Mackay model : 0.973
Octanol/air (Koa) model: 0.00555
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.3218 E-12 cm3/molecule-sec
Half-Life = 0.321 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.852 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.958 (Junge-Pankow, Mackay avg)
0.00555 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.358E+006 L/kg (MCI method)
Log Koc: 6.133 (MCI method)
Koc : 2.208E+004 L/kg (Kow method)
Log Koc: 4.344 (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 = 4.923 (BCF = 8.374e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7060 days (HL = 5.081 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.809 (BCF = 644.1)
Log BAF Arnot-Gobas method (upper trophic) = 3.833 (BAF = 6810)
log Kow used: 7.01 (estimated)
Volatilization from Water:
Henry LC: 0.000879 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.15 hours
Half-Life from Model Lake : 251.6 hours (10.48 days)
Removal In Wastewater Treatment:
Total removal: 93.86 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.01 percent
Total to Air: 0.07 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.254 7.7 1000
Water 5.02 360 1000
Soil 38 720 1000
Sediment 56.7 3.24e+003 0
Persistence Time: 1.11e+003 hr