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CAS Number: 103-80-0
SMILES : O=C(Cc(cccc1)c1)CL
CHEM : Benzeneacetyl chloride
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) = 1.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 219.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 13.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.136 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 18.1 (Mean VP of Antoine & Grain methods)
BP (exp database): 170 @ 250 mm Hg deg C
VP (exp database): 1.99E-01 mm Hg (2.65E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6374
log Kow used: 1.24 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2828.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acid Halides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.37E-005 atm-m3/mole (5.44E+000 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.340E-006 atm-m3/mole (4.398E-001 Pa-m3/mole)
VP: 0.136 mm Hg (source: MPBPVP)
WS: 6.37E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.24 (KowWin est)
Log Kaw used: -2.658 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.898
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8567
Biowin2 (Non-Linear Model) : 0.9604
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8047 (weeks )
Biowin4 (Primary Survey Model) : 3.5611 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2376
Biowin6 (MITI Non-Linear Model): 0.1883
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4553
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): 26.5 Pa (0.199 mm Hg)
Log Koa (Koawin est ): 3.898
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.13E-007
Octanol/air (Koa) model: 1.94E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.08E-006
Mackay model : 9.05E-006
Octanol/air (Koa) model: 1.55E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.9076 E-12 cm3/molecule-sec
Half-Life = 2.179 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.153 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.56E-006 (Junge-Pankow, Mackay avg)
1.55E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 30.97 L/kg (MCI method)
Log Koc: 1.491 (MCI method)
Koc : 24.08 L/kg (Kow method)
Log Koc: 1.382 (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 = 0.482 (BCF = 3.036 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4112 days (HL = 0.0388 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.288 (BCF = 1.942)
Log BAF Arnot-Gobas method (upper trophic) = 0.288 (BAF = 1.942)
log Kow used: 1.24 (estimated)
Volatilization from Water:
Henry LC: 5.37E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 14.83 hours
Half-Life from Model Lake : 266 hours (11.08 days)
Removal In Wastewater Treatment:
Total removal: 4.66 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 percent
Total to Air: 2.79 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.13 52.3 1000
Water 32.1 360 1000
Soil 62.7 720 1000
Sediment 0.1 3.24e+003 0
Persistence Time: 366 hr