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CAS Number: 4422-95-1
SMILES : O=C(c(cc(C(=O)CL)cc1C(=O)CL)c1)CL
CHEM : 1,3,5-Benzenetricarbonyl trichloride
MOL FOR: C9 H3 CL3 O3
MOL WT : 265.48
------------------------------ 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) = 0.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 341.40 (Adapted Stein & Brown method)
Melting Pt (deg C): 116.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000167 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0223 (Modified Grain method)
MP (exp database): 36.3 deg C
Subcooled liquid VP: 0.000211 mm Hg (25 deg C, Mod-Grain method)
: 0.0281 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.026e+004
log Kow used: 0.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.5322e+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 : 7.86E-008 atm-m3/mole (7.96E-003 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: 5.686E-009 atm-m3/mole (5.761E-004 Pa-m3/mole)
VP: 0.000167 mm Hg (source: MPBPVP)
WS: 1.03E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.32 (KowWin est)
Log Kaw used: -5.493 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.813
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6212
Biowin2 (Non-Linear Model) : 0.3184
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6125 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4647 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0530
Biowin6 (MITI Non-Linear Model): 0.0083
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): 0.0281 Pa (0.000211 mm Hg)
Log Koa (Koawin est ): 5.813
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000107
Octanol/air (Koa) model: 1.6E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00384
Mackay model : 0.00846
Octanol/air (Koa) model: 1.28E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.1460 E-12 cm3/molecule-sec
Half-Life = 73.252 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00615 (Junge-Pankow, Mackay avg)
1.28E-005 (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 : 4.401 L/kg (Kow method)
Log Koc: 0.644 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7470 days (HL = 0.01791 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.006 (BCF = 0.9859)
Log BAF Arnot-Gobas method (upper trophic) = -0.006 (BAF = 0.9859)
log Kow used: 0.32 (estimated)
Volatilization from Water:
Henry LC: 7.86E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.214E+004 hours (505.8 days)
Half-Life from Model Lake : 1.326E+005 hours (5523 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.823 1.76e+003 1000
Water 36.3 900 1000
Soil 62.7 1.8e+003 1000
Sediment 0.0868 8.1e+003 0
Persistence Time: 1.03e+003 hr