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CAS Number: 7446-70-0
SMILES : CL[Al](CL)CL
CHEM : Aluminum chloride (AlCl3)
MOL FOR: CL3 Al1
MOL WT : 133.34
------------------------------ 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):
*** WARNING: Inorganic Compound (Outside Estimation Domain)
Log Kow (KOWWIN v1.68 estimate) = 1.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
*** WARNING: Inorganic Compound (Outside Estimate Domain) ***
*** WARNING: Estimations NOT VALID ***
Boiling Pt (deg C): 555.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 236.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.93E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 2.58E-009 (Modified Grain method)
Subcooled liquid VP: 3.72E-009 mm Hg (25 deg C, Mod-Grain method)
: 4.96E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
*** WARNING: Inorganic Compound (Outside Estimation Domain)**
Water Solubility at 25 deg C (mg/L): 7491
log Kow used: 1.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
*** WARNING: Inorganic Compound (Outside Estimation Domain)***
*** WARNING: Wat Sol Estimation NOT Valid ***
Wat Sol (v1.01 est) = 32552 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
*** WARNING: Inorganic Compound (Outside Estimation Domain) **
*** WARNING: Estimation NOT VALID **
Bond Method : Incomplete
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: 4.520E-016 atm-m3/mole (4.580E-011 Pa-m3/mole)
VP: 1.93E-011 mm Hg (source: MPBPVP)
WS: 7.49E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
*** WARNING: Inorganic Compound (Outside Estimation Domain)**
*** WARNING: Estimation NOT VALID ***
Biowin1 (Linear Model) : 0.6841
Biowin2 (Non-Linear Model) : 0.7531
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9045 (weeks )
Biowin4 (Primary Survey Model) : 3.6554 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3155
Biowin6 (MITI Non-Linear Model): 0.2102
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8361
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): 4.96E-007 Pa (3.72E-009 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.05
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.995
Mackay model : 0.998
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
*** WARNING: Inorganic Compound (Outside Estimation Domain)***
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.0000 E-12 cm3/molecule-sec
Half-Life = -------
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.997 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
*** WARNING: Inorganic Coumpound (Outside Estimation Domain) **
*** WARNING: Estimation NOT VALID **
Koc : 31.82 L/kg (MCI method)
Log Koc: 1.503 (MCI method)
Koc : 12.39 L/kg (Kow method)
Log Koc: 1.093 (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 = 0.498 (BCF = 3.148 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4919 days (HL = 0.03222 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.280 (BCF = 1.908)
Log BAF Arnot-Gobas method (upper trophic) = 0.280 (BAF = 1.908)
log Kow used: 1.26 (estimated)
Volatilization from Water:
Henry LC: 4.52E-016 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 1.496E+012 hours (6.232E+010 days)
Half-Life from Model Lake : 1.632E+013 hours (6.798E+011 days)
Removal In Wastewater Treatment:
Total removal: 1.92 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.83 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 3.33e-006 1e+005 1000
Water 24.1 360 1000
Soil 75.9 720 1000
Sediment 0.076 3.24e+003 0
Persistence Time: 697 hr