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CAS Number: 502-73-8
SMILES : O=C(CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC
CHEM :
MOL FOR: C31 H62 O1
MOL WT : 450.84
------------------------------ 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) = 13.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 484.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 184.88 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.25E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 5.67E-007 (Modified Grain method)
Subcooled liquid VP: 1.99E-007 mm Hg (25 deg C, Mod-Grain method)
: 2.65E-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): 4.221e-009
log Kow used: 13.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.5084e-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 : 1.38E-001 atm-m3/mole (1.40E+004 Pa-m3/mole)
Group Method: 6.29E-001 atm-m3/mole (6.37E+004 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: 5.973E-001 atm-m3/mole (6.052E+004 Pa-m3/mole)
VP: 4.25E-009 mm Hg (source: MPBPVP)
WS: 4.22E-009 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 13.52 (KowWin est)
Log Kaw used: 0.751 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.769
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7566
Biowin2 (Non-Linear Model) : 0.4604
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7771 (weeks )
Biowin4 (Primary Survey Model) : 3.7132 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8731
Biowin6 (MITI Non-Linear Model): 0.9175
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3773
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): 2.65E-005 Pa (1.99E-007 mm Hg)
Log Koa (Koawin est ): 12.769
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.113
Octanol/air (Koa) model: 1.44
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.803
Mackay model : 0.9
Octanol/air (Koa) model: 0.991
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 44.4033 E-12 cm3/molecule-sec
Half-Life = 0.241 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.891 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.852 (Junge-Pankow, Mackay avg)
0.991 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.147E+007 L/kg (MCI method)
Log Koc: 7.712 (MCI method)
Koc : 3.972E+008 L/kg (Kow method)
Log Koc: 8.599 (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 = 0.931 (BCF = 8.536 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.5164 days (HL = 328.4 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.044 (BCF = 0.9043)
Log BAF Arnot-Gobas method (upper trophic) = 1.649 (BAF = 44.6)
log Kow used: 13.52 (estimated)
Volatilization from Water:
Henry LC: 0.629 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.169 hours
Half-Life from Model Lake : 201.7 hours (8.404 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 0.418 5.78 1000
Water 22.5 360 1000
Soil 77.1 720 1000
Sediment 0.0207 3.24e+003 0
Persistence Time: 515 hr