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CAS Number: 63449-39-8
SMILES : CCCC(CCCC(CCC(CCC(CCC(CCCC(CCC)CL)CL)CL)CL)CL)CL
CHEM :
MOL FOR: C24 H44 CL6
MOL WT : 545.34
------------------------------ 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) = 13.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 487.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 173.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.65E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 2.2E-007 (Modified Grain method)
Subcooled liquid VP: 5.73E-008 mm Hg (25 deg C, Mod-Grain method)
: 7.64E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.908e-009
log Kow used: 13.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.4534e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.52E-002 atm-m3/mole (9.64E+003 Pa-m3/mole)
Group Method: 1.86E-007 atm-m3/mole (1.88E-002 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 6.205E-001 atm-m3/mole (6.287E+004 Pa-m3/mole)
VP: 1.65E-009 mm Hg (source: MPBPVP)
WS: 1.91E-009 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 13.21 (KowWin est)
Log Kaw used: 0.590 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.620
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1804
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.9550 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.4573 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4163
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0097
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): 7.64E-006 Pa (5.73E-008 mm Hg)
Log Koa (Koawin est ): 12.620
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.393
Octanol/air (Koa) model: 1.02
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.934
Mackay model : 0.969
Octanol/air (Koa) model: 0.988
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.1131 E-12 cm3/molecule-sec
Half-Life = 0.625 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.500 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.952 (Junge-Pankow, Mackay avg)
0.988 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.103E+008 L/kg (MCI method)
Log Koc: 8.043 (MCI method)
Koc : 2.914E+011 L/kg (Kow method)
Log Koc: 11.465 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.702E-013 L/mol-sec
Kb Half-Life at pH 8: 4.671E+010 years
Kb Half-Life at pH 7: 4.671E+011 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.081 (BCF = 12.04 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.0191 days (HL = 1045 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.031 (BCF = 0.9302)
Log BAF Arnot-Gobas method (upper trophic) = 2.240 (BAF = 173.7)
log Kow used: 13.21 (estimated)
Volatilization from Water:
Henry LC: 1.86E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7353 hours (306.4 days)
Half-Life from Model Lake : 8.041E+004 hours (3351 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.0681 15 1000
Water 5.19 4.32e+003 1000
Soil 94.7 8.64e+003 1000
Sediment 0.0915 3.89e+004 0
Persistence Time: 5.73e+003 hr