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CAS Number: 52-51-7
SMILES : N(=O)(=O)C(Br)(CO)CO
CHEM : 1,3-Propanediol, 2-bromo-2-nitro-
MOL FOR: C3 H6 Br1 N1 O4
MOL WT : 199.99
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = -0.64
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 300.57 (Adapted Stein & Brown method)
Melting Pt (deg C): 90.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.06E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000808 (Modified Grain method)
MP (exp database): 131.5 deg C
VP (exp database): 1.26E-05 mm Hg (1.68E-003 Pa) at 20 deg C
Subcooled liquid VP: 0.000142 mm Hg (20 deg C, exp database VP )
: 0.019 Pa (20 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6.285e+004
log Kow used: -0.64 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 2.5e+005 mg/L (22 deg C)
Exper. Ref: YALKOWSKY,SH & HE,Y (2003)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Halo Alcohols
Halo-Nitros
Nitro Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.14E-011 atm-m3/mole (1.16E-006 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 1.33E-11 atm-m3/mole (1.35E-006 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.537E-011 atm-m3/mole (2.571E-006 Pa-m3/mole)
VP: 6.06E-006 mm Hg (source: MPBPVP)
WS: 6.29E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.64 (KowWin est)
Log Kaw used: -9.265 (exp database)
Log Koa (KOAWIN v1.10 estimate): 8.625
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7397
Biowin2 (Non-Linear Model) : 0.0227
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8940 (weeks )
Biowin4 (Primary Survey Model) : 3.7000 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7026
Biowin6 (MITI Non-Linear Model): 0.3687
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1784
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0189 Pa (0.000142 mm Hg)
Log Koa (Koawin est ): 8.625
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000158
Octanol/air (Koa) model: 0.000104
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00569
Mackay model : 0.0125
Octanol/air (Koa) model: 0.00821
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.3253 E-12 cm3/molecule-sec
Half-Life = 8.070 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 96.846 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0091 (Junge-Pankow, Mackay avg)
0.00821 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1 L/kg (MCI method)
Log Koc: 0.000 (MCI method)
Koc : 0.9275 L/kg (Kow method)
Log Koc: -0.033 (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) = -2.3466 days (HL = 0.004502 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8974)
Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8974)
log Kow used: -0.64 (estimated)
Volatilization from Water:
Henry LC: 1.33E-011 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 6.225E+007 hours (2.594E+006 days)
Half-Life from Model Lake : 6.791E+008 hours (2.83E+007 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 0.000319 194 1000
Water 37.7 360 1000
Soil 62.2 720 1000
Sediment 0.0706 3.24e+003 0
Persistence Time: 587 hr