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CAS Number: 128-08-5
SMILES : O=C(N(C(=O)C1)Br)C1
CHEM : 2,5-Pyrrolidinedione, 1-bromo-
MOL FOR: C4 H4 Br1 N1 O2
MOL WT : 177.99
------------------------------ 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) = -1.19
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 338.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 121.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.91E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000922 (Modified Grain method)
MP (exp database): 174 deg C
Subcooled liquid VP: 0.000242 mm Hg (25 deg C, Mod-Grain method)
: 0.0322 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.812e+005
log Kow used: -1.19 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1.47e+004 mg/L (25 deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Imides
Amides
Haloamine (oxidizing agent)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.87E-007 atm-m3/mole (3.92E-002 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: 2.784E-012 atm-m3/mole (2.821E-007 Pa-m3/mole)
VP: 6.91E-006 mm Hg (source: MPBPVP)
WS: 5.81E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.19 (KowWin est)
Log Kaw used: -4.801 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.611
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6628
Biowin2 (Non-Linear Model) : 0.6181
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8058 (weeks )
Biowin4 (Primary Survey Model) : 3.5909 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2221
Biowin6 (MITI Non-Linear Model): 0.1053
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5961
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): 0.0323 Pa (0.000242 mm Hg)
Log Koa (Koawin est ): 3.611
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.3E-005
Octanol/air (Koa) model: 1E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00335
Mackay model : 0.00738
Octanol/air (Koa) model: 8.02E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.4969 E-12 cm3/molecule-sec
Half-Life = 0.578 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.939 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00537 (Junge-Pankow, Mackay avg)
8.02E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.028 L/kg (MCI method)
Log Koc: 0.481 (MCI method)
Koc : 1.817 L/kg (Kow method)
Log Koc: 0.259 (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) = -2.1658 days (HL = 0.006827 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8945)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8945)
log Kow used: -1.19 (estimated)
Volatilization from Water:
Henry LC: 3.87E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2020 hours (84.16 days)
Half-Life from Model Lake : 2.215E+004 hours (922.7 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.4 13.9 1000
Water 43.2 360 1000
Soil 55.3 720 1000
Sediment 0.0846 3.24e+003 0
Persistence Time: 379 hr