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CAS Number: 94349-35-6
SMILES : O=C(NCCCN(CL)(C)(C)CC1OC1)CCCCCCCCCCCCCCC(C)C
CHEM :
MOL FOR: C26 H53 CL1 N2 O2
MOL WT : 461.18
------------------------------ 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) = 3.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 687.07 (Adapted Stein & Brown method)
Melting Pt (deg C): 299.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.16E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 4.21E-014 (Modified Grain method)
Subcooled liquid VP: 3.7E-013 mm Hg (25 deg C, Mod-Grain method)
: 4.94E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.6582
log Kow used: 3.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00055139 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Epoxides, mono
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.95E-019 atm-m3/mole (5.01E-014 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: 2.913E-016 atm-m3/mole (2.952E-011 Pa-m3/mole)
VP: 3.16E-016 mm Hg (source: MPBPVP)
WS: 0.658 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.85 (KowWin est)
Log Kaw used: -16.694 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.544
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3908
Biowin2 (Non-Linear Model) : 0.0137
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1171 (months )
Biowin4 (Primary Survey Model) : 3.3781 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3316
Biowin6 (MITI Non-Linear Model): 0.1258
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5236
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): 4.93E-011 Pa (3.7E-013 mm Hg)
Log Koa (Koawin est ): 20.544
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.08E+004
Octanol/air (Koa) model: 8.59E+007
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 = 61.0384 E-12 cm3/molecule-sec
Half-Life = 0.175 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.103 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 : 1.892E+005 L/kg (MCI method)
Log Koc: 5.277 (MCI method)
Koc : 710.1 L/kg (Kow method)
Log Koc: 2.851 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 7.206E-002 L/mol-sec
Ka Half-Life at pH 7: 3.048 years
(Total Ka applies to epoxide(s) only)
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) = -0.8228 days (HL = 0.1504 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.772 (BCF = 59.21)
Log BAF Arnot-Gobas method (upper trophic) = 1.772 (BAF = 59.21)
log Kow used: 3.85 (estimated)
Volatilization from Water:
Henry LC: 4.95E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.54E+015 hours (1.058E+014 days)
Half-Life from Model Lake : 2.771E+016 hours (1.155E+015 days)
Removal In Wastewater Treatment:
Total removal: 23.72 percent
Total biodegradation: 0.27 percent
Total sludge adsorption: 23.45 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 7.92e-006 4.2 1000
Water 3.38 1.44e+003 1000
Soil 56.8 2.88e+003 1000
Sediment 39.8 1.3e+004 0
Persistence Time: 4.63e+003 hr