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CAS Number: 6865-33-4
SMILES : OC(CCCCCC)CC=CCCCCCCCC(=O)O[Ca]OC(=O)CCCCCCCC=CCC(O)CCCCCC
CHEM : 9-Octadecenoic acid, 12-hydroxy-, calcium salt (2:1), [R-(Z)]-
MOL FOR: C36 H66 O6 Ca1
MOL WT : 635.00
------------------------------ 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) = 11.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 733.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 321.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.67E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 7.56E-020 (Modified Grain method)
Subcooled liquid VP: 1.26E-018 mm Hg (25 deg C, Mod-Grain method)
: 1.68E-016 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.394e-008
log Kow used: 11.24 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.35e-007 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: 1.979E-014 atm-m3/mole (2.005E-009 Pa-m3/mole)
VP: 5.67E-022 mm Hg (source: MPBPVP)
WS: 2.39E-008 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) : 0.9796
Biowin2 (Non-Linear Model) : 0.4787
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7125 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7286 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3543
Biowin6 (MITI Non-Linear Model): 0.0643
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3570
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): 1.68E-016 Pa (1.26E-018 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.79E+010
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 = 166.9998 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 182.1998 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.769 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.704 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
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 : 4.972E+005 L/kg (MCI method)
Log Koc: 5.697 (MCI method)
Koc : 7.258E+005 L/kg (Kow method)
Log Koc: 5.861 (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 = 1.451 (BCF = 28.25 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.3655 days (HL = 23.2 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.059 (BCF = 1.146)
Log BAF Arnot-Gobas method (upper trophic) = 2.143 (BAF = 139.1)
log Kow used: 11.24 (estimated)
Volatilization from Water:
Henry LC: 1.98E-014 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 7.456E+010 hours (3.106E+009 days)
Half-Life from Model Lake : 8.133E+011 hours (3.389E+010 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 0.027 0.627 1000
Water 17.6 900 1000
Soil 82.4 1.8e+003 1000
Sediment 0.06 8.1e+003 0
Persistence Time: 1.08e+003 hr