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CAS Number: 27253-31-2
SMILES : [Co](OC(=O)CC(C)(C)CC(C)(C)C)OC(=O)CC(C)(C)CC(C)(C)C
CHEM : Neodecanoic acid, cobalt salt
MOL FOR: C20 H38 O4 Co1
MOL WT : 401.46
------------------------------ 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) = 6.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 429.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 160.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.69E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 8.92E-006 (Modified Grain method)
Subcooled liquid VP: 1.62E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000216 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.004358
log Kow used: 6.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.21585 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: 8.109E-006 atm-m3/mole (8.216E-001 Pa-m3/mole)
VP: 6.69E-008 mm Hg (source: MPBPVP)
WS: 0.00436 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) : -0.1793
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4635 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6548 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0100
Biowin6 (MITI Non-Linear Model): 0.0039
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1926
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): 0.000216 Pa (1.62E-006 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0139
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.334
Mackay model : 0.526
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.2112 E-12 cm3/molecule-sec
Half-Life = 2.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 24.630 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.43 (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 : 1195 L/kg (MCI method)
Log Koc: 3.077 (MCI method)
Koc : 1.778E+004 L/kg (Kow method)
Log Koc: 4.250 (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 = 4.177 (BCF = 1.504e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8885 days (HL = 7.735 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.088 (BCF = 1224)
Log BAF Arnot-Gobas method (upper trophic) = 4.277 (BAF = 1.894e+004)
log Kow used: 6.84 (estimated)
Volatilization from Water:
Henry LC: 8.11E-006 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 146.7 hours (6.113 days)
Half-Life from Model Lake : 1768 hours (73.69 days)
Removal In Wastewater Treatment:
Total removal: 93.76 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.98 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 0.197 49.3 1000
Water 6.19 4.32e+003 1000
Soil 93.2 8.64e+003 1000
Sediment 0.454 3.89e+004 0
Persistence Time: 5.15e+003 hr