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CAS Number: 61791-14-8
SMILES : CCCCCCCCCCCCNCCOCCOCCOCCOCCO
CHEM : Amines, coco alkyl, ethoxylated
MOL FOR: C22 H47 N1 O5
MOL WT : 405.62
------------------------------ 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) = 3.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 470.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 182.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.24E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 4.33E-009 (Modified Grain method)
Subcooled liquid VP: 1.42E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.89E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 57.82
log Kow used: 3.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1241.6 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.06E-015 atm-m3/mole (1.08E-010 Pa-m3/mole)
Group Method: 1.99E-019 atm-m3/mole (2.01E-014 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: 2.991E-013 atm-m3/mole (3.030E-008 Pa-m3/mole)
VP: 3.24E-011 mm Hg (source: MPBPVP)
WS: 57.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.16 (KowWin est)
Log Kaw used: -13.363 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.523
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.4140
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7509 (weeks )
Biowin4 (Primary Survey Model) : 3.6654 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7439
Biowin6 (MITI Non-Linear Model): 0.5363
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2656
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): 1.89E-007 Pa (1.42E-009 mm Hg)
Log Koa (Koawin est ): 16.523
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 15.8
Octanol/air (Koa) model: 8.18E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 178.3426 E-12 cm3/molecule-sec
Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.720 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 420.3 L/kg (MCI method)
Log Koc: 2.624 (MCI method)
Koc : 71.71 L/kg (Kow method)
Log Koc: 1.856 (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 = 1.751 (BCF = 56.34 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5207 days (HL = 0.3015 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.835 (BCF = 68.38)
Log BAF Arnot-Gobas method (upper trophic) = 1.835 (BAF = 68.38)
log Kow used: 3.16 (estimated)
Volatilization from Water:
Henry LC: 1.99E-019 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.925E+015 hours (2.469E+014 days)
Half-Life from Model Lake : 6.464E+016 hours (2.693E+015 days)
Removal In Wastewater Treatment:
Total removal: 7.30 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.17 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 2.7e-009 1.44 1000
Water 16.8 360 1000
Soil 82.9 720 1000
Sediment 0.287 3.24e+003 0
Persistence Time: 775 hr