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CAS Number: 14481-60-8
SMILES : S(=O)(=O)(O([Na]))C(C(=O)O([Na]))CC(=O)NCCCCCCCCCCCCCCCCCC
CHEM : Butanoic acid, 4-(octadecylamino)-4-oxo-2-sulfo-, disodium salt
MOL FOR: C22 H41 N1 O6 S1 Na2
MOL WT : 493.61
------------------------------ 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) = 0.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 808.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.61E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 4.82E-018 (Modified Grain method)
Subcooled liquid VP: 1.85E-016 mm Hg (25 deg C, Mod-Grain method)
: 2.47E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 31.72
log Kow used: 0.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0078578 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.16E-018 atm-m3/mole (5.23E-013 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: 7.392E-022 atm-m3/mole (7.490E-017 Pa-m3/mole)
VP: 3.61E-020 mm Hg (source: MPBPVP)
WS: 31.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.40 (KowWin est)
Log Kaw used: -15.676 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.076
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0331
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0068 (weeks )
Biowin4 (Primary Survey Model) : 4.2362 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5214
Biowin6 (MITI Non-Linear Model): 0.3134
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3596
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.47E-014 Pa (1.85E-016 mm Hg)
Log Koa (Koawin est ): 16.076
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.22E+008
Octanol/air (Koa) model: 2.92E+003
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 = 35.9291 E-12 cm3/molecule-sec
Half-Life = 0.298 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.572 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 : 1520 L/kg (MCI method)
Log Koc: 3.182 (MCI method)
Koc : 2.246 L/kg (Kow method)
Log Koc: 0.351 (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) = -0.8636 days (HL = 0.1369 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.603 (BCF = 40.07)
Log BAF Arnot-Gobas method (upper trophic) = 1.604 (BAF = 40.16)
log Kow used: 6.36 (estimated)
Volatilization from Water:
Henry LC: 5.16E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.521E+014 hours (1.05E+013 days)
Half-Life from Model Lake : 2.75E+015 hours (1.146E+014 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 0.34 7.14 1000
Water 20.4 360 1000
Soil 78.3 720 1000
Sediment 1.04 3.24e+003 0
Persistence Time: 583 hr