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: 1463-95-2
SMILES : CCn1(I)c(cccc1C)C=CNc2ncc(cc2)Br
CHEM :
MOL FOR: C15 H17 Br1 I1 N3
MOL WT : 446.13
------------------------------ 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) = -0.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 442.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 183.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.69E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 2.25E-006 (Modified Grain method)
Subcooled liquid VP: 7.62E-007 mm Hg (25 deg C, Mod-Grain method)
: 0.000102 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2954
log Kow used: -0.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Halopyrdines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.99E-018 atm-m3/mole (7.08E-013 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: 3.358E-012 atm-m3/mole (3.403E-007 Pa-m3/mole)
VP: 1.69E-008 mm Hg (source: MPBPVP)
WS: 2.95E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.32 (KowWin est)
Log Kaw used: -15.544 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.224
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0912
Biowin2 (Non-Linear Model) : 0.0003
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6533 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8549 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4865
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0544
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): 0.000102 Pa (7.62E-007 mm Hg)
Log Koa (Koawin est ): 15.224
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0295
Octanol/air (Koa) model: 411
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.516
Mackay model : 0.703
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 48.3055 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 52.8655 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.657 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.428 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.609 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.704E+004 L/kg (MCI method)
Log Koc: 4.231 (MCI method)
Koc : 11.41 L/kg (Kow method)
Log Koc: 1.057 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4179 days (HL = 0.03821 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.034 (BCF = 0.9239)
Log BAF Arnot-Gobas method (upper trophic) = -0.034 (BAF = 0.9239)
log Kow used: -0.32 (estimated)
Volatilization from Water:
Henry LC: 6.99E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.769E+014 hours (7.372E+012 days)
Half-Life from Model Lake : 1.93E+015 hours (8.042E+013 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 2.66e-011 4.42 1000
Water 3.44 4.32e+003 1000
Soil 89.6 8.64e+003 1000
Sediment 6.98 3.89e+004 0
Persistence Time: 8.74e+003 hr