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CAS Number: 93941-94-7
SMILES : S(=O)(=O)(O)CC(O)CN(C)(C)(CCCNC(=O)CCCCCCCC=CCCCCCCCC)
CHEM :
MOL FOR: C26 H53 N2 O5 S1
MOL WT : 505.78
------------------------------ 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) = 0.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 831.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.1E-025 (Modified Grain method)
VP (Pa, 25 deg C) : 1.47E-023 (Modified Grain method)
Subcooled liquid VP: 5.63E-022 mm Hg (25 deg C, Mod-Grain method)
: 7.51E-020 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 303
log Kow used: 0.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.4491 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.21E-027 atm-m3/mole (2.24E-022 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: 2.416E-028 atm-m3/mole (2.448E-023 Pa-m3/mole)
VP: 1.1E-025 mm Hg (source: MPBPVP)
WS: 303 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.39 (KowWin est)
Log Kaw used: -25.044 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 25.434
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0924
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6781 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8991 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3878
Biowin6 (MITI Non-Linear Model): 0.1475
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4123
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): 7.51E-020 Pa (5.63E-022 mm Hg)
Log Koa (Koawin est ): 25.434
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4E+013
Octanol/air (Koa) model: 6.67E+012
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 125.2955 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 132.8955 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.024 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.966 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)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3633 L/kg (MCI method)
Log Koc: 3.560 (MCI method)
Koc : 4.137 L/kg (Kow method)
Log Koc: 0.617 (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 = 1.850 (BCF = 70.79 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.1343 days (HL = 0.00734 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.021 (BCF = 0.952)
Log BAF Arnot-Gobas method (upper trophic) = -0.021 (BAF = 0.952)
log Kow used: 0.39 (estimated)
Volatilization from Water:
Henry LC: 2.21E-027 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.958E+023 hours (2.483E+022 days)
Half-Life from Model Lake : 6.5E+024 hours (2.708E+023 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 8.01e-005 1.04 1000
Water 11 900 1000
Soil 86.7 1.8e+003 1000
Sediment 2.3 8.1e+003 0
Persistence Time: 1.88e+003 hr