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CAS Number: 103807-18-7
SMILES : CCCCCCCCCCCCCCC(CCCCCCCCCCCC)CN(CL)(C)(C)C
CHEM :
MOL FOR: C31 H66 CL1 N1
MOL WT : 488.33
------------------------------ 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) = 9.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 632.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 274.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.9E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 2.53E-012 (Modified Grain method)
Subcooled liquid VP: 1.06E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.41E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.737e-005
log Kow used: 9.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.8833e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.77E-009 atm-m3/mole (8.89E-004 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: 7.028E-010 atm-m3/mole (7.121E-005 Pa-m3/mole)
VP: 1.9E-014 mm Hg (source: MPBPVP)
WS: 1.74E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.00 (KowWin est)
Log Kaw used: -6.445 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.445
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7319
Biowin2 (Non-Linear Model) : 0.4407
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7167 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6813 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4369
Biowin6 (MITI Non-Linear Model): 0.3584
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1510
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): 1.41E-009 Pa (1.06E-011 mm Hg)
Log Koa (Koawin est ): 15.445
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.12E+003
Octanol/air (Koa) model: 684
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 = 51.8078 E-12 cm3/molecule-sec
Half-Life = 0.206 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.477 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 : 9.042E+007 L/kg (MCI method)
Log Koc: 7.956 (MCI method)
Koc : 6.548E+005 L/kg (Kow method)
Log Koc: 5.816 (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) = 1.6854 days (HL = 48.46 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.928 (BCF = 84.73)
Log BAF Arnot-Gobas method (upper trophic) = 5.018 (BAF = 1.042e+005)
log Kow used: 9.00 (estimated)
Volatilization from Water:
Henry LC: 8.77E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.475E+005 hours (6147 days)
Half-Life from Model Lake : 1.61E+006 hours (6.707E+004 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.0598 4.96 1000
Water 2.27 900 1000
Soil 32.1 1.8e+003 1000
Sediment 65.6 8.1e+003 0
Persistence Time: 3.1e+003 hr