This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 68308-22-5
SMILES : CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[Ca]OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC
CHEM : Fatty acids, montan-wax, calcium salts
MOL FOR: C54 H106 O4 Ca1
MOL WT : 859.52
------------------------------ 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) = 23.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 869.93 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.54E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 1.01E-019 (Modified Grain method)
Subcooled liquid VP: 3.87E-018 mm Hg (25 deg C, Mod-Grain method)
: 5.15E-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): 4.778e-020
log Kow used: 23.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.5952e-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: 2.367E+004 atm-m3/mole (2.398E+009 Pa-m3/mole)
VP: 1E-015 mm Hg (source: MPBPVP)
WS: 4.78E-020 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) : 0.5552
Biowin2 (Non-Linear Model) : 0.0040
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8964 (months )
Biowin4 (Primary Survey Model) : 3.1458 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6267
Biowin6 (MITI Non-Linear Model): 0.3156
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.3410
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): 5.16E-016 Pa (3.87E-018 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.81E+009
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 = 68.3447 E-12 cm3/molecule-sec
Half-Life = 0.157 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.878 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 : 1E+010 L/kg (MCI method)
Log Koc: 12.613 (MCI method)
Koc : 1.941E+013 L/kg (Kow method)
Log Koc: 13.288 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 5.1501 days (HL = 1.413e+005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: 23.18 (estimated)
Volatilization from Water:
Henry LC: 0.0178 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 3.088 hours
Half-Life from Model Lake : 279.5 hours (11.65 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 0.0834 3.76 1000
Water 12.8 1.44e+003 1000
Soil 87.1 2.88e+003 1000
Sediment 1.36e-009 1.3e+004 0
Persistence Time: 1.78e+003 hr