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CAS Number: 15435-29-7
SMILES : Oc(c(cc(c1)CL)Cc(c(O)c(cc2CL)Br)c2)c1Br
CHEM :
MOL FOR: C13 H8 Br2 CL2 O2
MOL WT : 426.92
------------------------------ 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) = 6.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 450.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 189.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.97E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 3.96E-008 (Modified Grain method)
Subcooled liquid VP: 1.57E-008 mm Hg (25 deg C, Mod-Grain method)
: 2.1E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0466
log Kow used: 6.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.5678 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.53E-013 atm-m3/mole (4.59E-008 Pa-m3/mole)
Group Method: 1.81E-013 atm-m3/mole (1.84E-008 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: 3.580E-009 atm-m3/mole (3.628E-004 Pa-m3/mole)
VP: 2.97E-010 mm Hg (source: MPBPVP)
WS: 0.0466 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.12 (KowWin est)
Log Kaw used: -10.732 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.852
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2451
Biowin2 (Non-Linear Model) : 0.0003
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6084 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6049 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1064
Biowin6 (MITI Non-Linear Model): 0.0027
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3105
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): 2.09E-006 Pa (1.57E-008 mm Hg)
Log Koa (Koawin est ): 16.852
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.43
Octanol/air (Koa) model: 1.75E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.981
Mackay model : 0.991
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.1681 E-12 cm3/molecule-sec
Half-Life = 2.566 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 30.794 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.986 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.086E+005 L/kg (MCI method)
Log Koc: 5.036 (MCI method)
Koc : 4.405E+004 L/kg (Kow method)
Log Koc: 4.644 (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 = 3.708 (BCF = 5101 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0951 days (HL = 0.8033 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.423 (BCF = 264.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.442 (BAF = 276.7)
log Kow used: 6.12 (estimated)
Volatilization from Water:
Henry LC: 1.81E-013 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.684E+009 hours (2.785E+008 days)
Half-Life from Model Lake : 7.291E+010 hours (3.038E+009 days)
Removal In Wastewater Treatment:
Total removal: 92.60 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.83 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 1.67e-005 61.6 1000
Water 2.16 4.32e+003 1000
Soil 73.4 8.64e+003 1000
Sediment 24.5 3.89e+004 0
Persistence Time: 1.07e+004 hr