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CAS Number: 56-35-9
SMILES : CCCC[Sn](CCCC)(CCCC)O[Sn](CCCC)(CCCC)CCCC
CHEM : Hexabutylditin
MOL FOR: C24 H54 O1 Sn2
MOL WT : 596.12
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 4.05
Log Kow (Exper. database match) = 3.84
Exper. Ref: DAYLIGHT (1999)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 417.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 131.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.8E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00104 (Modified Grain method)
MP (exp database): -45 deg C
BP (exp database): 180 @ 2 mm Hg deg C
VP (exp database): 7.50E-06 mm Hg (1.00E-003 Pa) at 20 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.08958
log Kow used: 3.84 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 18 mg/L (20 deg C)
Exper. Ref: BLUNDEN,SJ ET AL. (1984)
Water Sol (Exper. database match) = 19.5 mg/L ( deg C)
Exper. Ref: BLUNDEN,SJ ET AL. (1984)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.0719e-005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.45E+001 atm-m3/mole (9.58E+006 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 3.02E-07 atm-m3/mole (3.06E-002 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 6.830E-005 atm-m3/mole (6.920E+000 Pa-m3/mole)
VP: 7.8E-006 mm Hg (source: MPBPVP)
WS: 0.0896 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.84 (exp database)
Log Kaw used: -4.908 (exp database)
Log Koa (KOAWIN v1.10 estimate): 8.748
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1143
Biowin2 (Non-Linear Model) : 0.9963
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.6719 (days-weeks )
Biowin4 (Primary Survey Model) : 4.6021 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0370
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0799
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): 0.001 Pa (7.5E-006 mm Hg)
Log Koa (Koawin est ): 8.748
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.003
Octanol/air (Koa) model: 0.000137
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0978
Mackay model : 0.194
Octanol/air (Koa) model: 0.0109
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 85.3041 E-12 cm3/molecule-sec
Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.505 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.146 (Junge-Pankow, Mackay avg)
0.0109 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.593E+007 L/kg (MCI method)
Log Koc: 7.414 (MCI method)
Koc : 2149 L/kg (Kow method)
Log Koc: 3.332 (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 = 3.601 (BCF = 3987 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2252 days (HL = 1.68 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.554 (BCF = 358.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.555 (BAF = 358.7)
log Kow used: 3.84 (expkow database)
Volatilization from Water:
Henry LC: 3.02E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 4736 hours (197.3 days)
Half-Life from Model Lake : 5.187E+004 hours (2161 days)
Removal In Wastewater Treatment:
Total removal: 23.34 percent
Total biodegradation: 0.27 percent
Total sludge adsorption: 23.06 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.194 3.01 1000
Water 5.42 208 1000
Soil 30 416 1000
Sediment 64.4 1.87e+003 0
Persistence Time: 690 hr