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CAS Number: 15659-56-0
SMILES : CL[Cr]1(O[Cr](OC(O1)CCCCCCCCCCCCC)(CL)CL)CL
CHEM : Chromium, tetrachloro-#-hydroxy[#-(tetradecanoato-o:o )]di-
MOL FOR: C14 H28 CL4 O3 Cr2
MOL WT : 490.18
------------------------------ 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) = 4.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 482.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 199.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.23E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 4.31E-007 (Modified Grain method)
Subcooled liquid VP: 2.21E-007 mm Hg (25 deg C, Mod-Grain method)
: 2.95E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1184
log Kow used: 4.50 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 20.919 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
SHOULD NOT BE PROFILED
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
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: 1.760E-008 atm-m3/mole (1.783E-003 Pa-m3/mole)
VP: 3.23E-009 mm Hg (source: MPBPVP)
WS: 0.118 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):
Biowin1 (Linear Model) : 0.6226
Biowin2 (Non-Linear Model) : 0.1083
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4143 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4096 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1403
Biowin6 (MITI Non-Linear Model): 0.0014
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7901
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): 2.95E-005 Pa (2.21E-007 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.102
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.786
Mackay model : 0.891
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.5931 E-12 cm3/molecule-sec
Half-Life = 0.418 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.015 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.838 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.794E+006 L/kg (MCI method)
Log Koc: 6.254 (MCI method)
Koc : 8038 L/kg (Kow method)
Log Koc: 3.905 (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 = 1.263 (BCF = 18.33 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8284 days (HL = 0.1485 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.796 (BCF = 62.54)
Log BAF Arnot-Gobas method (upper trophic) = 1.796 (BAF = 62.55)
log Kow used: 4.50 (estimated)
Volatilization from Water:
Henry LC: 1.76E-008 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 7.367E+004 hours (3070 days)
Half-Life from Model Lake : 8.039E+005 hours (3.35E+004 days)
Removal In Wastewater Treatment:
Total removal: 56.03 percent
Total biodegradation: 0.52 percent
Total sludge adsorption: 55.51 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 0.0792 10 1000
Water 2.16 900 1000
Soil 35 1.8e+003 1000
Sediment 62.7 8.1e+003 0
Persistence Time: 3.31e+003 hr