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CAS Number: 39957-00-1
SMILES : N1=C(CCCCCCCCCCCCCCCCCCCCC)N(CCO)CC1
CHEM :
MOL FOR: C26 H52 N2 O1
MOL WT : 408.72
------------------------------ 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) = 9.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 488.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 205.57 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.28E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 7.04E-010 (Modified Grain method)
Subcooled liquid VP: 4.31E-010 mm Hg (25 deg C, Mod-Grain method)
: 5.75E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.426e-005
log Kow used: 9.69 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.7775e-005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.98E-008 atm-m3/mole (2.00E-003 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: 1.991E-007 atm-m3/mole (2.018E-002 Pa-m3/mole)
VP: 5.28E-012 mm Hg (source: MPBPVP)
WS: 1.43E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.69 (KowWin est)
Log Kaw used: -6.092 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.782
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8201
Biowin2 (Non-Linear Model) : 0.5415
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7543 (weeks )
Biowin4 (Primary Survey Model) : 3.6566 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7844
Biowin6 (MITI Non-Linear Model): 0.8418
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9033
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): 5.75E-008 Pa (4.31E-010 mm Hg)
Log Koa (Koawin est ): 15.782
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 52.2
Octanol/air (Koa) model: 1.49E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 116.5819 E-12 cm3/molecule-sec
Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.101 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 : 1.381E+006 L/kg (MCI method)
Log Koc: 6.140 (MCI method)
Koc : 6.429E+005 L/kg (Kow method)
Log Koc: 5.808 (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 = 2.208 (BCF = 161.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.3362 days (HL = 21.69 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.964 (BCF = 9.201)
Log BAF Arnot-Gobas method (upper trophic) = 3.613 (BAF = 4102)
log Kow used: 9.69 (estimated)
Volatilization from Water:
Henry LC: 1.98E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.978E+004 hours (2491 days)
Half-Life from Model Lake : 6.523E+005 hours (2.718E+004 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.186 2.2 1000
Water 22.4 360 1000
Soil 73.7 720 1000
Sediment 3.69 3.24e+003 0
Persistence Time: 506 hr