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CAS Number: 504-53-0
SMILES : O=C(CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC
CHEM : 18-Pentatriacontanone
MOL FOR: C35 H70 O1
MOL WT : 506.95
------------------------------ 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) = 15.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 531.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 209.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.64E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 4.85E-007 (Modified Grain method)
MP (exp database): 89.0 deg C
Subcooled liquid VP: 1.5E-008 mm Hg (25 deg C, Mod-Grain method)
: 2E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.893e-011
log Kow used: 15.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.0695e-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 : 4.29E-001 atm-m3/mole (4.35E+004 Pa-m3/mole)
Group Method: 2.50E+000 atm-m3/mole (2.54E+005 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: 6.237E+001 atm-m3/mole (6.320E+006 Pa-m3/mole)
VP: 3.64E-009 mm Hg (source: MPBPVP)
WS: 3.89E-011 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 15.48 (KowWin est)
Log Kaw used: 1.244 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.236
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7299
Biowin2 (Non-Linear Model) : 0.2778
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6531 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6323 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9038
Biowin6 (MITI Non-Linear Model): 0.9246
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4813
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): 2E-006 Pa (1.5E-008 mm Hg)
Log Koa (Koawin est ): 14.236
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.5
Octanol/air (Koa) model: 42.3
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.982
Mackay model : 0.992
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 50.0555 E-12 cm3/molecule-sec
Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.564 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.987 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.677E+008 L/kg (MCI method)
Log Koc: 8.754 (MCI method)
Koc : 4.821E+009 L/kg (Kow method)
Log Koc: 9.683 (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) = 3.0730 days (HL = 1183 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8932)
Log BAF Arnot-Gobas method (upper trophic) = 0.271 (BAF = 1.865)
log Kow used: 15.48 (estimated)
Volatilization from Water:
Henry LC: 2.5 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.298 hours
Half-Life from Model Lake : 213.9 hours (8.911 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 0.17 5.13 1000
Water 16.4 900 1000
Soil 83.4 1.8e+003 1000
Sediment 0.00368 8.1e+003 0
Persistence Time: 1.17e+003 hr