This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 4080-31-3
SMILES : CLC=CCN(CL)(CN(C1)C2)(CN1C3)CN32
CHEM : 3,5,7-Triaza-1-azoniatricyclo[3.3.1.13,7]decane, 1-(3-chloro-2-propen
yl)-, chloride
MOL FOR: C9 H16 CL2 N4
MOL WT : 251.16
------------------------------ EPI SUMMARY (v4.00) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -5.92
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 461.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 194.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.19E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 5.58E-007 (Modified Grain method)
Subcooled liquid VP: 2.54E-007 mm Hg (25 deg C, Mod-Grain method)
: 3.39E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -5.92 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 3.04e+005 mg/L (25 deg C)
Exper. Ref: USEPA RED; Dowcil
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Vinyl/Allyl Halides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.76E-008 atm-m3/mole (1.78E-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: 1.385E-015 atm-m3/mole (1.403E-010 Pa-m3/mole)
VP: 4.19E-009 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -5.92 (KowWin est)
Log Kaw used: -6.143 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 0.223
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0992
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7066 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.5208 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1176
Biowin6 (MITI Non-Linear Model): 0.0033
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.6820
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): 3.39E-005 Pa (2.54E-007 mm Hg)
Log Koa (Koawin est ): 0.223
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0886
Octanol/air (Koa) model: 4.1E-013
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.762
Mackay model : 0.876
Octanol/air (Koa) model: 3.28E-011
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 523.2202 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 524.8162 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 14.719 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 14.674 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.081331 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 0.162663 E-17 cm3/molecule-sec [Trans-]
Half-Life = 14.091 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 7.045 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.819 (Junge-Pankow, Mackay avg)
3.28E-011 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 34.05 L/kg (MCI method)
Log Koc: 1.532 (MCI method)
Koc : 0.00233 L/kg (Kow method)
Log Koc: -2.633 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -4.5417 days (HL = 2.872e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: -5.92 (estimated)
Volatilization from Water:
Henry LC: 1.76E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.272E+004 hours (2197 days)
Half-Life from Model Lake : 5.753E+005 hours (2.397E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 0.0148 0.49 1000
Water 31.3 4.32e+003 1000
Soil 68.5 8.64e+003 1000
Sediment 0.116 3.89e+004 0
Persistence Time: 1.59e+003 hr