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CAS Num: 001338-14-3
SMILES : O=C(O[Fe]OC(=O)(CC2CCCC2))CC1CCCC1
CHEM : Naphthenic acids, iron salts
MOL FOR: C14 H22 O4 Fe1
MOL WT : 310.17
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.96
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 413.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 139.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.66E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 3.54E-005 (Modified Grain method)
Subcooled liquid VP: 3.79E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000506 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 31.63
log Kow used: 2.96 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 130.18 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: 3.432E-009 atm-m3/mole (3.478E-004 Pa-m3/mole)
VP: 2.66E-007 mm Hg (source: MPBPVP)
WS: 31.6 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) : 0.5999
Biowin2 (Non-Linear Model) : 0.1985
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5137 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4002 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0709
Biowin6 (MITI Non-Linear Model): 0.0191
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0069
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): 0.000505 Pa (3.79E-006 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00594
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.177
Mackay model : 0.322
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.5680 E-12 cm3/molecule-sec
Half-Life = 0.851 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.213 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.249 (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 : 160.6 L/kg (MCI method)
Log Koc: 2.206 (MCI method)
Koc : 127 L/kg (Kow method)
Log Koc: 2.104 (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 v3.00):
Log BCF from regression-based method = 1.621 (BCF = 41.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5786 days (HL = 0.2639 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.705 (BCF = 50.74)
Log BAF Arnot-Gobas method (upper trophic) = 1.705 (BAF = 50.74)
log Kow used: 2.96 (estimated)
Volatilization from Water:
Henry LC: 3.43E-009 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 3.004E+005 hours (1.252E+004 days)
Half-Life from Model Lake : 3.278E+006 hours (1.366E+005 days)
Removal In Wastewater Treatment:
Total removal: 5.36 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.24 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 0.0329 20.4 1000
Water 15.5 900 1000
Soil 84.3 1.8e+003 1000
Sediment 0.151 8.1e+003 0
Persistence Time: 1.63e+003 hr