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: 1204-28-0
SMILES : O=C(OC(=O)c1ccc(C(=O)CL)c2)c12
CHEM : 5-Isobenzofurancarbonyl chloride, 1,3-dihydro-1,3-dioxo-
MOL FOR: C9 H3 CL1 O4
MOL WT : 210.57
------------------------------ 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) = 1.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 321.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 93.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000136 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0182 (Modified Grain method)
Subcooled liquid VP: 0.000627 mm Hg (25 deg C, Mod-Grain method)
: 0.0835 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1972
log Kow used: 1.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.1468e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Acid Halides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.55E-007 atm-m3/mole (1.57E-002 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: 1.911E-008 atm-m3/mole (1.936E-003 Pa-m3/mole)
VP: 0.000136 mm Hg (source: MPBPVP)
WS: 1.97E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.51 (KowWin est)
Log Kaw used: -5.198 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.708
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6473
Biowin2 (Non-Linear Model) : 0.5046
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7338 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5439 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1103
Biowin6 (MITI Non-Linear Model): 0.0394
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5498
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): 0.0836 Pa (0.000627 mm Hg)
Log Koa (Koawin est ): 6.708
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.59E-005
Octanol/air (Koa) model: 1.25E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00129
Mackay model : 0.00286
Octanol/air (Koa) model: 0.0001
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.6830 E-12 cm3/molecule-sec
Half-Life = 15.661 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00208 (Junge-Pankow, Mackay avg)
0.0001 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 20.03 L/kg (Kow method)
Log Koc: 1.302 (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 = 0.665 (BCF = 4.622 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7433 days (HL = 0.1806 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.584 (BCF = 3.833)
Log BAF Arnot-Gobas method (upper trophic) = 0.584 (BAF = 3.833)
log Kow used: 1.51 (estimated)
Volatilization from Water:
Henry LC: 1.55E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5483 hours (228.4 days)
Half-Life from Model Lake : 5.993E+004 hours (2497 days)
Removal In Wastewater Treatment:
Total removal: 1.98 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.88 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.36 376 1000
Water 37.5 900 1000
Soil 61.1 1.8e+003 1000
Sediment 0.0895 8.1e+003 0
Persistence Time: 944 hr