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CAS Number: 108-90-7
SMILES : c(cccc1)(c1)CL
CHEM : Benzene, chloro-
MOL FOR: C6 H5 CL1
MOL WT : 112.56
------------------------------ 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) = 2.64
Log Kow (Exper. database match) = 2.84
Exper. Ref: SANGSTER (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 139.63 (Adapted Stein & Brown method)
Melting Pt (deg C): -45.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.27 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.24E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -45.2 deg C
BP (exp database): 131.7 deg C
VP (exp database): 1.20E+01 mm Hg (1.60E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 400.5
log Kow used: 2.84 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 498 mg/L (25 deg C)
Exper. Ref: HORVATH,AL (1982)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 392.21 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.99E-003 atm-m3/mole (4.04E+002 Pa-m3/mole)
Group Method: 4.55E-003 atm-m3/mole (4.62E+002 Pa-m3/mole)
Exper Database: 3.11E-03 atm-m3/mole (3.15E+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: 3.428E-003 atm-m3/mole (3.473E+002 Pa-m3/mole)
VP: 9.27 mm Hg (source: MPBPVP)
WS: 401 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.84 (exp database)
Log Kaw used: -0.896 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.736
Log Koa (experimental database): 3.310
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6396
Biowin2 (Non-Linear Model) : 0.7674
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7658 (weeks )
Biowin4 (Primary Survey Model) : 3.5249 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4245
Biowin6 (MITI Non-Linear Model): 0.4153
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1748
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): 1.6E+003 Pa (12 mm Hg)
Log Koa (Exp database): 3.310
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.87E-009
Octanol/air (Koa) model: 5.01E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.77E-008
Mackay model : 1.5E-007
Octanol/air (Koa) model: 4.01E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.3716 E-12 cm3/molecule-sec
Half-Life = 7.798 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 93.575 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.09E-007 (Junge-Pankow, Mackay avg)
4.01E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 233.9 L/kg (MCI method)
Log Koc: 2.369 (MCI method)
Koc : 291.4 L/kg (Kow method)
Log Koc: 2.464 (Kow method)
Experimental Log Koc: 2.15 (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 = 1.541 (BCF = 34.74 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2740 days (HL = 0.532 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.398 (BCF = 25)
Log BAF Arnot-Gobas method (upper trophic) = 1.398 (BAF = 25)
log Kow used: 2.84 (expkow database)
Volatilization from Water:
Henry LC: 0.00311 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.282 hours
Half-Life from Model Lake : 102.9 hours (4.29 days)
Removal In Wastewater Treatment:
Total removal: 56.63 percent
Total biodegradation: 0.06 percent
Total sludge adsorption: 3.00 percent
Total to Air: 53.57 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 25.4 333 1000
Water 28.1 360 1000
Soil 46.1 720 1000
Sediment 0.302 3.24e+003 0
Persistence Time: 230 hr