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CAS Number: 68424-94-2
SMILES : CCCCCCCCCCCCN(H)(C)(C)CC(=O)O
CHEM : Betaines, coco alkyldimethyl
MOL FOR: C16 H35 N1 O2
MOL WT : 273.46
------------------------------ 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) = 2.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 519.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 221.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.88E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 9.17E-009 (Modified Grain method)
Subcooled liquid VP: 8.74E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.17E-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): 334
log Kow used: 2.47 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.28764 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.82E-016 atm-m3/mole (8.94E-011 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: 7.412E-014 atm-m3/mole (7.510E-009 Pa-m3/mole)
VP: 6.88E-011 mm Hg (source: MPBPVP)
WS: 334 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.47 (KowWin est)
Log Kaw used: -13.443 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.913
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7985
Biowin2 (Non-Linear Model) : 0.8337
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2578 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1078 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6647
Biowin6 (MITI Non-Linear Model): 0.7743
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3406
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): 1.17E-006 Pa (8.74E-009 mm Hg)
Log Koa (Koawin est ): 15.913
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.57
Octanol/air (Koa) model: 2.01E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.989
Mackay model : 0.995
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 34.2818 E-12 cm3/molecule-sec
Half-Life = 0.312 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.744 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.992 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 636.5 L/kg (MCI method)
Log Koc: 2.804 (MCI method)
Koc : 27.22 L/kg (Kow method)
Log Koc: 1.435 (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) = -0.0378 days (HL = 0.9167 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.472 (BCF = 29.64)
Log BAF Arnot-Gobas method (upper trophic) = 1.472 (BAF = 29.65)
log Kow used: 2.47 (estimated)
Volatilization from Water:
Henry LC: 8.82E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.098E+012 hours (4.574E+010 days)
Half-Life from Model Lake : 1.198E+013 hours (4.99E+011 days)
Removal In Wastewater Treatment:
Total removal: 3.01 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.91 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 3.87e-006 7.49 1000
Water 18.5 208 1000
Soil 81.2 416 1000
Sediment 0.321 1.87e+003 0
Persistence Time: 464 hr