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CAS Number: 56253-91-9
SMILES : OC(=O)C(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC
CHEM :
MOL FOR: C36 H72 O2
MOL WT : 536.97
------------------------------ 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) = 16.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 583.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 251.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.58E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 8.77E-011 (Modified Grain method)
Subcooled liquid VP: 1.93E-010 mm Hg (25 deg C, Mod-Grain method)
: 2.58E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.506e-012
log Kow used: 16.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.3697e-007 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 : 8.36E-003 atm-m3/mole (8.47E+002 Pa-m3/mole)
Group Method: 5.73E-002 atm-m3/mole (5.81E+003 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: 8.444E-002 atm-m3/mole (8.555E+003 Pa-m3/mole)
VP: 6.58E-013 mm Hg (source: MPBPVP)
WS: 5.51E-012 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 16.71 (KowWin est)
Log Kaw used: -0.466 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.176
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7815
Biowin2 (Non-Linear Model) : 0.4290
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9738 (weeks )
Biowin4 (Primary Survey Model) : 3.9967 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8273
Biowin6 (MITI Non-Linear Model): 0.8631
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8941
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): 2.57E-008 Pa (1.93E-010 mm Hg)
Log Koa (Koawin est ): 17.176
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 117
Octanol/air (Koa) model: 3.68E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 47.7449 E-12 cm3/molecule-sec
Half-Life = 0.224 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.688 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.408E+008 L/kg (MCI method)
Log Koc: 8.733 (MCI method)
Koc : 2.503E+009 L/kg (Kow method)
Log Koc: 9.399 (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) = 3.7434 days (HL = 5538 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.013 (BAF = 0.9699)
log Kow used: 16.71 (estimated)
Volatilization from Water:
Henry LC: 0.0573 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.388 hours
Half-Life from Model Lake : 220.4 hours (9.182 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 0.38 5.38 1000
Water 22.3 360 1000
Soil 77.3 720 1000
Sediment 0.000139 3.24e+003 0
Persistence Time: 520 hr