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CAS Number: 108-70-3
SMILES : c(cc(cc1CL)CL)(c1)CL
CHEM : Benzene, 1,3,5-trichloro-
MOL FOR: C6 H3 CL3
MOL WT : 181.45
------------------------------ 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) = 3.93
Log Kow (Exper. database match) = 4.19
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 207.39 (Adapted Stein & Brown method)
Melting Pt (deg C): 16.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.097 (Modified Grain method)
VP (Pa, 25 deg C) : 12.9 (Modified Grain method)
MP (exp database): 63.5 deg C
BP (exp database): 208 deg C
VP (exp database): 4.58E-01 mm Hg (6.11E+001 Pa) at 25 deg C
Subcooled liquid VP: 1.1 mm Hg (25 deg C, exp database VP )
: 147 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 14.31
log Kow used: 4.19 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 6.01 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol (Exper. database match) = 30 mg/L (25 deg C)
Exper. Ref: TALIAN,SF ET AL. (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 26.128 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.19E-003 atm-m3/mole (2.22E+002 Pa-m3/mole)
Group Method: 3.30E-003 atm-m3/mole (3.34E+002 Pa-m3/mole)
Exper Database: 1.89E-03 atm-m3/mole (1.92E+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: 1.618E-003 atm-m3/mole (1.640E+002 Pa-m3/mole)
VP: 0.097 mm Hg (source: MPBPVP)
WS: 14.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.19 (exp database)
Log Kaw used: -1.112 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.302
Log Koa (experimental database): 4.850
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1139
Biowin2 (Non-Linear Model) : 0.0036
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1784 (months )
Biowin4 (Primary Survey Model) : 3.0899 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2155
Biowin6 (MITI Non-Linear Model): 0.0470
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6570
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): 147 Pa (1.1 mm Hg)
Log Koa (Exp database): 4.850
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.05E-008
Octanol/air (Koa) model: 1.74E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.39E-007
Mackay model : 1.64E-006
Octanol/air (Koa) model: 1.39E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.6788 E-12 cm3/molecule-sec
Half-Life = 15.758 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.19E-006 (Junge-Pankow, Mackay avg)
1.39E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1329 L/kg (MCI method)
Log Koc: 3.123 (MCI method)
Koc : 2438 L/kg (Kow method)
Log Koc: 3.387 (Kow method)
Experimental Log Koc: 2.85 (database)
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 = 2.432 (BCF = 270.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7903 days (HL = 6.171 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.103 (BCF = 1267)
Log BAF Arnot-Gobas method (upper trophic) = 3.151 (BAF = 1416)
log Kow used: 4.19 (expkow database)
Volatilization from Water:
Henry LC: 0.00189 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.792 hours
Half-Life from Model Lake : 132.5 hours (5.521 days)
Removal In Wastewater Treatment:
Total removal: 61.37 percent
Total biodegradation: 0.28 percent
Total sludge adsorption: 33.08 percent
Total to Air: 28.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.99 378 1000
Water 11 1.44e+003 1000
Soil 81.1 2.88e+003 1000
Sediment 0.97 1.3e+004 0
Persistence Time: 843 hr