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CAS Number: 133448-14-3
SMILES : CC(C)CCCCCCCCCCCCCC(CCCSC)C(=O)OCCCSC
CHEM :
MOL FOR: C26 H52 O2 S2
MOL WT : 460.82
------------------------------ 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) = 10.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 482.74 (Adapted Stein & Brown method)
Melting Pt (deg C): 179.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.85E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 2.46E-007 (Modified Grain method)
Subcooled liquid VP: 7.48E-008 mm Hg (25 deg C, Mod-Grain method)
: 9.97E-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): 9.044e-007
log Kow used: 10.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.5525e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.66E-006 atm-m3/mole (7.76E-001 Pa-m3/mole)
Group Method: 6.43E-006 atm-m3/mole (6.52E-001 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: 1.240E-003 atm-m3/mole (1.257E+002 Pa-m3/mole)
VP: 1.85E-009 mm Hg (source: MPBPVP)
WS: 9.04E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.71 (KowWin est)
Log Kaw used: -3.504 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.214
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7023
Biowin2 (Non-Linear Model) : 0.6329
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3210 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4118 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5241
Biowin6 (MITI Non-Linear Model): 0.4273
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8518
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): 9.97E-006 Pa (7.48E-008 mm Hg)
Log Koa (Koawin est ): 14.214
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.301
Octanol/air (Koa) model: 40.2
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.916
Mackay model : 0.96
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 51.5207 E-12 cm3/molecule-sec
Half-Life = 0.208 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.491 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.938 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.325E+006 L/kg (MCI method)
Log Koc: 6.920 (MCI method)
Koc : 6.075E+006 L/kg (Kow method)
Log Koc: 6.784 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.391E-003 L/mol-sec
Kb Half-Life at pH 8: 15.790 years
Kb Half-Life at pH 7: 157.904 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.708 (BCF = 51.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8706 days (HL = 7.423 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.070 (BCF = 1.175)
Log BAF Arnot-Gobas method (upper trophic) = 1.433 (BAF = 27.12)
log Kow used: 10.71 (estimated)
Volatilization from Water:
Henry LC: 6.43E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 197.7 hours (8.236 days)
Half-Life from Model Lake : 2336 hours (97.34 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 0.155 4.98 1000
Water 15.6 900 1000
Soil 81.3 1.8e+003 1000
Sediment 3 8.1e+003 0
Persistence Time: 1.22e+003 hr