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CAS Number: 30957-55-2
SMILES : CC(=O)C(CL)(Br)Br
CHEM :
MOL FOR: C3 H3 Br2 CL1 O1
MOL WT : 250.32
------------------------------ 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) = 1.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 206.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 29.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.221 (Modified Grain method)
VP (Pa, 25 deg C) : 29.5 (Modified Grain method)
Subcooled liquid VP: 0.243 mm Hg (25 deg C, Mod-Grain method)
: 32.3 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1829
log Kow used: 1.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8065.2 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.32E-007 atm-m3/mole (2.35E-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: 3.980E-005 atm-m3/mole (4.033E+000 Pa-m3/mole)
VP: 0.221 mm Hg (source: MPBPVP)
WS: 1.83E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.30 (KowWin est)
Log Kaw used: -5.023 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.323
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2475
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2961 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2811 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3478
Biowin6 (MITI Non-Linear Model): 0.0055
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7339
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): 32.4 Pa (0.243 mm Hg)
Log Koa (Koawin est ): 6.323
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.26E-008
Octanol/air (Koa) model: 5.16E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.34E-006
Mackay model : 7.41E-006
Octanol/air (Koa) model: 4.13E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.0150 E-12 cm3/molecule-sec
Half-Life = 714.972 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.38E-006 (Junge-Pankow, Mackay avg)
4.13E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10.12 L/kg (MCI method)
Log Koc: 1.005 (MCI method)
Koc : 69.15 L/kg (Kow method)
Log Koc: 1.840 (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 = 0.524 (BCF = 3.346 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1054 days (HL = 0.07846 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.387 (BCF = 2.436)
Log BAF Arnot-Gobas method (upper trophic) = 0.387 (BAF = 2.436)
log Kow used: 1.30 (estimated)
Volatilization from Water:
Henry LC: 2.32E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3994 hours (166.4 days)
Half-Life from Model Lake : 4.371E+004 hours (1821 days)
Removal In Wastewater Treatment:
Total removal: 1.94 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.83 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.88 1.72e+004 1000
Water 37.8 900 1000
Soil 60.2 1.8e+003 1000
Sediment 0.0904 8.1e+003 0
Persistence Time: 918 hr