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CAS Number: 35691-65-7
SMILES : C(#N)C(Br)(CCC(#N))CBr
CHEM : Pentanedinitrile, 2-bromo-2-(bromomethyl)-
MOL FOR: C6 H6 Br2 N2
MOL WT : 265.94
------------------------------ 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) = 1.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 327.79 (Adapted Stein & Brown method)
Melting Pt (deg C): 97.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000249 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0332 (Modified Grain method)
MP (exp database): 52 deg C
Subcooled liquid VP: 0.000441 mm Hg (25 deg C, Mod-Grain method)
: 0.0588 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 424
log Kow used: 1.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3064.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Halo Nitriles
Nitriles, Polyaliphatic
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.94E-010 atm-m3/mole (3.99E-005 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: 2.055E-007 atm-m3/mole (2.082E-002 Pa-m3/mole)
VP: 0.000249 mm Hg (source: MPBPVP)
WS: 424 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.63 (KowWin est)
Log Kaw used: -7.793 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.423
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9587
Biowin2 (Non-Linear Model) : 0.1102
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2925 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2510 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4737
Biowin6 (MITI Non-Linear Model): 0.0162
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2980
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): 0.0588 Pa (0.000441 mm Hg)
Log Koa (Koawin est ): 9.423
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.1E-005
Octanol/air (Koa) model: 0.00065
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00184
Mackay model : 0.00407
Octanol/air (Koa) model: 0.0494
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.5919 E-12 cm3/molecule-sec
Half-Life = 18.071 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00295 (Junge-Pankow, Mackay avg)
0.0494 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 50.71 L/kg (MCI method)
Log Koc: 1.705 (MCI method)
Koc : 408.4 L/kg (Kow method)
Log Koc: 2.611 (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 = 0.743 (BCF = 5.53 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0885 days (HL = 0.08156 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.610 (BCF = 4.07)
Log BAF Arnot-Gobas method (upper trophic) = 0.610 (BAF = 4.07)
log Kow used: 1.63 (estimated)
Volatilization from Water:
Henry LC: 3.94E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.423E+006 hours (1.01E+005 days)
Half-Life from Model Lake : 2.644E+007 hours (1.102E+006 days)
Removal In Wastewater Treatment:
Total removal: 2.02 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.92 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 0.00366 434 1000
Water 21.4 900 1000
Soil 78.5 1.8e+003 1000
Sediment 0.0927 8.1e+003 0
Persistence Time: 1.47e+003 hr