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CAS Number: 87-40-1
SMILES : c1c(CL)c(OC)c(CL)cc1CL
CHEM : Benzene, 1,3,5-trichloro-2-methoxy-
MOL FOR: C7 H5 CL3 O1
MOL WT : 211.48
------------------------------ 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) = 4.01
Log Kow (Exper. database match) = 4.11
Exper. Ref: OPPERHUIZEN,A & VOORS,PI (1987)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 245.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 43.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0193 (Modified Grain method)
VP (Pa, 25 deg C) : 2.57 (Modified Grain method)
MP (exp database): 61.5 deg C
BP (exp database): 241 deg C
Subcooled liquid VP: 0.0422 mm Hg (25 deg C, Mod-Grain method)
: 5.62 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 11.8
log Kow used: 4.11 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 10 mg/L (20 deg C)
Exper. Ref: PIRBAZARI, M ET AL (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 14.329 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.30E-004 atm-m3/mole (1.31E+001 Pa-m3/mole)
Group Method: 2.68E-003 atm-m3/mole (2.72E+002 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: 4.551E-004 atm-m3/mole (4.612E+001 Pa-m3/mole)
VP: 0.0193 mm Hg (source: MPBPVP)
WS: 11.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.11 (exp database)
Log Kaw used: -2.275 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.385
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2315
Biowin2 (Non-Linear Model) : 0.0220
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0539 (months )
Biowin4 (Primary Survey Model) : 3.1237 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3136
Biowin6 (MITI Non-Linear Model): 0.0657
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4631
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): 5.63 Pa (0.0422 mm Hg)
Log Koa (Koawin est ): 6.385
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.33E-007
Octanol/air (Koa) model: 5.96E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.93E-005
Mackay model : 4.27E-005
Octanol/air (Koa) model: 4.77E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.4167 E-12 cm3/molecule-sec
Half-Life = 7.550 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 90.597 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.1E-005 (Junge-Pankow, Mackay avg)
4.77E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 886.5 L/kg (MCI method)
Log Koc: 2.948 (MCI method)
Koc : 2505 L/kg (Kow method)
Log Koc: 3.399 (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 = 2.379 (BCF = 239.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.3809 days (HL = 24.04 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.067 (BCF = 1168)
Log BAF Arnot-Gobas method (upper trophic) = 3.141 (BAF = 1384)
log Kow used: 4.11 (expkow database)
Volatilization from Water:
Henry LC: 0.00268 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.802 hours
Half-Life from Model Lake : 141.6 hours (5.9 days)
Removal In Wastewater Treatment:
Total removal: 64.61 percent
Total biodegradation: 0.23 percent
Total sludge adsorption: 28.28 percent
Total to Air: 36.10 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 9.31 181 1000
Water 15.3 1.44e+003 1000
Soil 74.5 2.88e+003 1000
Sediment 0.869 1.3e+004 0
Persistence Time: 590 hr