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CAS Number: 7173-51-5
SMILES : N(CL)(C)(C)(CCCCCCCCCC)CCCCCCCCCC
CHEM : 1-Decanaminium, N-decyl-N,N-dimethyl-, chloride
MOL FOR: C22 H48 CL1 N1
MOL WT : 362.09
------------------------------ 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) = 4.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 534.70 (Adapted Stein & Brown method)
Melting Pt (deg C): 228.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.33E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 3.1E-009 (Modified Grain method)
Subcooled liquid VP: 3.6E-009 mm Hg (25 deg C, Mod-Grain method)
: 4.79E-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): 0.5505
log Kow used: 4.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.1879e-006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.85E-010 atm-m3/mole (6.94E-005 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: 2.017E-011 atm-m3/mole (2.043E-006 Pa-m3/mole)
VP: 2.33E-011 mm Hg (source: MPBPVP)
WS: 0.55 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.66 (KowWin est)
Log Kaw used: -7.553 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.213
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7920
Biowin2 (Non-Linear Model) : 0.8256
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9957 (weeks )
Biowin4 (Primary Survey Model) : 3.8635 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5168
Biowin6 (MITI Non-Linear Model): 0.5340
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0875
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): 4.8E-007 Pa (3.6E-009 mm Hg)
Log Koa (Koawin est ): 12.213
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.25
Octanol/air (Koa) model: 0.401
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.996
Mackay model : 0.998
Octanol/air (Koa) model: 0.97
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 46.3125 E-12 cm3/molecule-sec
Half-Life = 0.231 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.771 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.997 (Junge-Pankow, Mackay avg)
0.97 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.848E+005 L/kg (MCI method)
Log Koc: 5.686 (MCI method)
Koc : 2603 L/kg (Kow method)
Log Koc: 3.416 (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) = 0.4501 days (HL = 2.819 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.968 (BCF = 929.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.976 (BAF = 945.9)
log Kow used: 4.66 (estimated)
Volatilization from Water:
Henry LC: 6.85E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.626E+006 hours (6.777E+004 days)
Half-Life from Model Lake : 1.774E+007 hours (7.393E+005 days)
Removal In Wastewater Treatment:
Total removal: 64.10 percent
Total biodegradation: 0.58 percent
Total sludge adsorption: 63.52 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 0.179 5.54 1000
Water 6.55 360 1000
Soil 39 720 1000
Sediment 54.3 3.24e+003 0
Persistence Time: 1.07e+003 hr