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CAS Num: 006107-56-8
SMILES : CCCCCCCC(=O)O[Ca]OC(=O)CCCCCCC
CHEM : Octanoic acid, calcium salt
MOL FOR: C16 H30 O4 Ca1
MOL WT : 326.49
------------------------------ 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) = 4.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 428.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 144.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.01E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 1.34E-005 (Modified Grain method)
Subcooled liquid VP: 1.63E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000217 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.193
log Kow used: 4.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.67269 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: 3.637E-008 atm-m3/mole (3.685E-003 Pa-m3/mole)
VP: 1.01E-007 mm Hg (source: MPBPVP)
WS: 1.19 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) : 0.8090
Biowin2 (Non-Linear Model) : 0.8869
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0743 (weeks )
Biowin4 (Primary Survey Model) : 3.9148 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3346
Biowin6 (MITI Non-Linear Model): 0.1536
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3534
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): 0.000217 Pa (1.63E-006 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0138
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.333
Mackay model : 0.525
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.6489 E-12 cm3/molecule-sec
Half-Life = 0.730 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.762 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.429 (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 : 511.3 L/kg (MCI method)
Log Koc: 2.709 (MCI method)
Koc : 926.2 L/kg (Kow method)
Log Koc: 2.967 (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 = 1.272 (BCF = 18.72 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1377 days (HL = 0.7283 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.450 (BCF = 281.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.451 (BAF = 282.2)
log Kow used: 4.52 (estimated)
Volatilization from Water:
Henry LC: 3.64E-008 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 2.909E+004 hours (1212 days)
Half-Life from Model Lake : 3.175E+005 hours (1.323E+004 days)
Removal In Wastewater Treatment:
Total removal: 57.08 percent
Total biodegradation: 0.53 percent
Total sludge adsorption: 56.55 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 0.507 17.5 1000
Water 19.6 360 1000
Soil 79.5 720 1000
Sediment 0.392 3.24e+003 0
Persistence Time: 629 hr