This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 99-91-2
SMILES : O=C(c(ccc(c1)CL)c1)C
CHEM : Ethanone, 1-(4-chlorophenyl)-
MOL FOR: C8 H7 CL1 O1
MOL WT : 154.60
------------------------------ 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) = 2.32
Log Kow (Exper. database match) = 2.32
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 221.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 20.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0704 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 9.39 (Mean VP of Antoine & Grain methods)
MP (exp database): 20 deg C
BP (exp database): 232 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 755.9
log Kow used: 2.32 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1608.3 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.27E-006 atm-m3/mole (7.37E-001 Pa-m3/mole)
Group Method: 9.30E-006 atm-m3/mole (9.42E-001 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: 1.895E-005 atm-m3/mole (1.920E+000 Pa-m3/mole)
VP: 0.0704 mm Hg (source: MPBPVP)
WS: 756 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.32 (exp database)
Log Kaw used: -3.527 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.847
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4984
Biowin2 (Non-Linear Model) : 0.1604
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6285 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4371 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4094
Biowin6 (MITI Non-Linear Model): 0.3051
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4194
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): 8.88 Pa (0.0666 mm Hg)
Log Koa (Koawin est ): 5.847
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.38E-007
Octanol/air (Koa) model: 1.73E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.22E-005
Mackay model : 2.7E-005
Octanol/air (Koa) model: 1.38E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.3524 E-12 cm3/molecule-sec
Half-Life = 7.909 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 94.909 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.96E-005 (Junge-Pankow, Mackay avg)
1.38E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 83.18 L/kg (MCI method)
Log Koc: 1.920 (MCI method)
Koc : 253.5 L/kg (Kow method)
Log Koc: 2.404 (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 = 0.613 (BCF = 4.099 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1398 days (HL = 0.7248 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.324 (BCF = 21.08)
Log BAF Arnot-Gobas method (upper trophic) = 1.324 (BAF = 21.08)
log Kow used: 2.32 (expkow database)
Volatilization from Water:
Henry LC: 9.3E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 79.55 hours (3.314 days)
Half-Life from Model Lake : 972 hours (40.5 days)
Removal In Wastewater Treatment:
Total removal: 3.18 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.57 percent
Total to Air: 0.52 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.94 190 1000
Water 25.1 900 1000
Soil 71.8 1.8e+003 1000
Sediment 0.148 8.1e+003 0
Persistence Time: 891 hr