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CAS Number: 68442-12-6
SMILES : CCCCCCCCC=CCCCCCCCC(=O)OCCS[Sn]([Na])(C)(CL)S[Sn]([Na])(S)(S)S
CHEM : 9-Octadecenoic acid (Z)-, 2-mercaptoethyl ester, reaction products wi
th dichlorodimethylstannane, sodium sulfide(Na2S)
MOL FOR: C21 H43 CL1 O2 S5 Na2 Sn2
MOL WT : 806.73
------------------------------ 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) = 5.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 844.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.85E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 5.13E-019 (Modified Grain method)
Subcooled liquid VP: 1.97E-017 mm Hg (25 deg C, Mod-Grain method)
: 2.63E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9.934e-005
log Kow used: 5.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.3193e-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 : 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: 4.114E-017 atm-m3/mole (4.168E-012 Pa-m3/mole)
VP: 3.85E-021 mm Hg (source: MPBPVP)
WS: 9.93E-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) : 0.6680
Biowin2 (Non-Linear Model) : 0.1335
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9566 (months )
Biowin4 (Primary Survey Model) : 3.2482 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2712
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7999
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): 2.63E-015 Pa (1.97E-017 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.14E+009
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 = 86.6593 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 94.2593 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.481 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.362 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
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 : 8.83E+006 L/kg (MCI method)
Log Koc: 6.946 (MCI method)
Koc : 9777 L/kg (Kow method)
Log Koc: 3.990 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.848E-002 L/mol-sec
Kb Half-Life at pH 8: 281.632 days
Kb Half-Life at pH 7: 7.711 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 4.605 (BCF = 4.024e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9034 days (HL = 0.1249 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.766 (BCF = 5.838)
Log BAF Arnot-Gobas method (upper trophic) = 0.773 (BAF = 5.93)
log Kow used: 7.66 (estimated)
Volatilization from Water:
Henry LC: 4.11E-017 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 4.042E+013 hours (1.684E+012 days)
Half-Life from Model Lake : 4.41E+014 hours (1.837E+013 days)
Removal In Wastewater Treatment:
Total removal: 89.99 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 89.24 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 0.0116 1.23 1000
Water 1.37 1.44e+003 1000
Soil 30.4 2.88e+003 1000
Sediment 68.2 1.3e+004 0
Persistence Time: 4.76e+003 hr