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CAS Number: 56639-51-1
SMILES : CCCCCCCCCCCCCC(=O)O[Al](O)OC(=O)CCCCCCCCCCCCC
CHEM :
MOL FOR: C28 H55 O5 Al1
MOL WT : 498.73
------------------------------ 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):
Log Kow (KOWWIN v1.68 estimate) = 11.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 580.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 249.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.13E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 2.84E-013 (Modified Grain method)
Subcooled liquid VP: 5.89E-013 mm Hg (25 deg C, Mod-Grain method)
: 7.85E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.154e-007
log Kow used: 11.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.4751e-005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
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: 6.489E-009 atm-m3/mole (6.575E-004 Pa-m3/mole)
VP: 2.13E-015 mm Hg (source: MPBPVP)
WS: 2.15E-007 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) : 0.7270
Biowin2 (Non-Linear Model) : 0.4047
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6937 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6663 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4152
Biowin6 (MITI Non-Linear Model): 0.1787
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6652
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): 7.85E-011 Pa (5.89E-013 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.82E+004
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 31.7454 E-12 cm3/molecule-sec
Half-Life = 0.337 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.043 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (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 : 1.101E+006 L/kg (MCI method)
Log Koc: 6.042 (MCI method)
Koc : 4.36E+006 L/kg (Kow method)
Log Koc: 6.639 (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 = 1.490 (BCF = 30.87 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.7526 days (HL = 56.57 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.199 (BCF = 1.583)
Log BAF Arnot-Gobas method (upper trophic) = 3.014 (BAF = 1033)
log Kow used: 11.16 (estimated)
Volatilization from Water:
Henry LC: 6.49E-009 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 2.015E+005 hours (8396 days)
Half-Life from Model Lake : 2.198E+006 hours (9.16E+004 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 0.212 8.09 1000
Water 15.4 900 1000
Soil 84.2 1.8e+003 1000
Sediment 0.14 8.1e+003 0
Persistence Time: 1.25e+003 hr