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CAS Number: 21542-96-1
SMILES : CCCCCCCCCCCCCCCCCCCCCCN(C)C
CHEM :
MOL FOR: C24 H51 N1
MOL WT : 353.68
------------------------------ 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) = 10.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 392.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 117.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.57E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00021 (Modified Grain method)
Subcooled liquid VP: 1.29E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00172 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8.659e-005
log Kow used: 10.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.3185e-005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.40E-002 atm-m3/mole (1.42E+003 Pa-m3/mole)
Group Method: 1.54E-001 atm-m3/mole (1.56E+004 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: 8.438E-003 atm-m3/mole (8.550E+002 Pa-m3/mole)
VP: 1.57E-006 mm Hg (source: MPBPVP)
WS: 8.66E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.35 (KowWin est)
Log Kaw used: -0.242 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.592
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4823
Biowin2 (Non-Linear Model) : 0.0837
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4611 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3185 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6141
Biowin6 (MITI Non-Linear Model): 0.6349
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2494
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): 0.00172 Pa (1.29E-005 mm Hg)
Log Koa (Koawin est ): 10.592
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00174
Octanol/air (Koa) model: 0.00959
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0593
Mackay model : 0.122
Octanol/air (Koa) model: 0.434
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 107.3776 E-12 cm3/molecule-sec
Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.195 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0909 (Junge-Pankow, Mackay avg)
0.434 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.28E+006 L/kg (MCI method)
Log Koc: 6.358 (MCI method)
Koc : 3.843E+006 L/kg (Kow method)
Log Koc: 6.585 (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 = 1.885 (BCF = 76.77 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.2319 days (HL = 17.06 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.370 (BCF = 2.345)
Log BAF Arnot-Gobas method (upper trophic) = 2.711 (BAF = 513.7)
log Kow used: 10.35 (estimated)
Volatilization from Water:
Henry LC: 0.154 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.926 hours
Half-Life from Model Lake : 178.7 hours (7.446 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.108 2.39 1000
Water 17.7 900 1000
Soil 80.1 1.8e+003 1000
Sediment 2.14 8.1e+003 0
Persistence Time: 1.06e+003 hr