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CAS Number: 37491-53-5
SMILES : CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NC(CSC(=O)CCCCCCCCCCCCCCC)C(=O)NCC(=O)O
)C(=O)O
CHEM :
MOL FOR: C42 H77 N3 O8 S1
MOL WT : 784.16
------------------------------ 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) = 10.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1062.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.92E-027 (Modified Grain method)
VP (Pa, 25 deg C) : 3.89E-025 (Modified Grain method)
Subcooled liquid VP: 1.5E-023 mm Hg (25 deg C, Mod-Grain method)
: 2E-021 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.959e-008
log Kow used: 10.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.7258e-006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters-acid
Amides -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.05E-023 atm-m3/mole (1.06E-018 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: 1.538E-019 atm-m3/mole (1.558E-014 Pa-m3/mole)
VP: 2.92E-027 mm Hg (source: MPBPVP)
WS: 1.96E-008 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.18 (KowWin est)
Log Kaw used: -21.367 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 31.547
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3669
Biowin2 (Non-Linear Model) : 0.9928
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6295 (weeks-months)
Biowin4 (Primary Survey Model) : 4.6420 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6023
Biowin6 (MITI Non-Linear Model): 0.1677
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7886
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): 2E-021 Pa (1.5E-023 mm Hg)
Log Koa (Koawin est ): 31.547
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.5E+015
Octanol/air (Koa) model: 8.65E+018
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 = 100.7671 E-12 cm3/molecule-sec
Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.274 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 1.914E+008 L/kg (MCI method)
Log Koc: 8.282 (MCI method)
Koc : 3.05E+005 L/kg (Kow method)
Log Koc: 5.484 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4957 days (HL = 0.3194 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.029 (BCF = 0.9354)
Log BAF Arnot-Gobas method (upper trophic) = -0.025 (BAF = 0.9449)
log Kow used: 10.18 (estimated)
Volatilization from Water:
Henry LC: 1.05E-023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.561E+020 hours (6.506E+018 days)
Half-Life from Model Lake : 1.703E+021 hours (7.097E+019 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 0.0459 2.55 1000
Water 4.96 900 1000
Soil 40.7 1.8e+003 1000
Sediment 54.3 8.1e+003 0
Persistence Time: 2.32e+003 hr