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CAS Number: 68476-03-9
SMILES : CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
CHEM : Fatty acids, montan-wax
MOL FOR: C25 H50 O2
MOL WT : 382.68
------------------------------ 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) = 11.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 463.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 177.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.02E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 8.03E-007 (Modified Grain method)
Subcooled liquid VP: 2.3E-007 mm Hg (25 deg C, Mod-Grain method)
: 3.06E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.852e-006
log Kow used: 11.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.1884e-006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.70E-004 atm-m3/mole (3.75E+001 Pa-m3/mole)
Group Method: 8.29E-004 atm-m3/mole (8.40E+001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.637E-003 atm-m3/mole (1.658E+002 Pa-m3/mole)
VP: 6.02E-009 mm Hg (source: MPBPVP)
WS: 1.85E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.38 (KowWin est)
Log Kaw used: -1.820 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.200
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7465
Biowin2 (Non-Linear Model) : 0.5154
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0165 (weeks )
Biowin4 (Primary Survey Model) : 3.9503 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8918
Biowin6 (MITI Non-Linear Model): 0.9249
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2233
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.07E-005 Pa (2.3E-007 mm Hg)
Log Koa (Koawin est ): 13.200
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0978
Octanol/air (Koa) model: 3.89
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.779
Mackay model : 0.887
Octanol/air (Koa) model: 0.997
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.3717 E-12 cm3/molecule-sec
Half-Life = 0.330 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.965 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.833 (Junge-Pankow, Mackay avg)
0.997 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.809E+005 L/kg (MCI method)
Log Koc: 5.893 (MCI method)
Koc : 2.821E+006 L/kg (Kow method)
Log Koc: 6.450 (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) = 2.1957 days (HL = 156.9 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.265 (BCF = 1.841)
Log BAF Arnot-Gobas method (upper trophic) = 3.452 (BAF = 2834)
log Kow used: 11.38 (estimated)
Volatilization from Water:
Henry LC: 0.000829 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.378 hours
Half-Life from Model Lake : 200.9 hours (8.37 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 0.517 7.93 1000
Water 22 360 1000
Soil 77.4 720 1000
Sediment 0.0423 3.24e+003 0
Persistence Time: 529 hr