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CAS Number: 121254-96-4
SMILES : CC(CCCC(C)CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCO)C)C)C)C)C)C)CCCC(C)
C
CHEM :
MOL FOR: C45 H80 O1
MOL WT : 637.14
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 19.80
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 649.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 235.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.14E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 2.85E-015 (Modified Grain method)
Subcooled liquid VP: 3.97E-015 mm Hg (25 deg C, Mod-Grain method)
: 5.29E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.633e-015
log Kow used: 19.80 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.3714e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.39E+000 atm-m3/mole (1.41E+005 Pa-m3/mole)
Group Method: 2.39E-002 atm-m3/mole (2.42E+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: 4.938E-003 atm-m3/mole (5.004E+002 Pa-m3/mole)
VP: 2.14E-017 mm Hg (source: MPBPVP)
WS: 3.63E-015 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 19.80 (KowWin est)
Log Kaw used: 1.755 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.045
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6030
Biowin2 (Non-Linear Model) : 0.0072
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9511 (months )
Biowin4 (Primary Survey Model) : 3.0580 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1447
Biowin6 (MITI Non-Linear Model): 0.0020
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2458
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): 5.29E-013 Pa (3.97E-015 mm Hg)
Log Koa (Koawin est ): 18.045
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.67E+006
Octanol/air (Koa) model: 2.72E+005
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 = 558.4918 E-12 cm3/molecule-sec
Half-Life = 0.019 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.789 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 258.000000 E-17 cm3/molecule-sec
Half-Life = 0.004 Days (at 7E11 mol/cm3)
Half-Life = 6.396 Min
Reaction With Nitrate Radicals May Be Important!
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 : 1E+010 L/kg (MCI method)
Log Koc: 10.709 (MCI method)
Koc : 2.922E+011 L/kg (Kow method)
Log Koc: 11.466 (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) = 5.8080 days (HL = 6.426e+005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8931)
log Kow used: 19.80 (estimated)
Volatilization from Water:
Henry LC: 1.39 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.577 hours
Half-Life from Model Lake : 239.8 hours (9.99 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 0.00257 0.0865 1000
Water 13.9 1.44e+003 1000
Soil 86 2.88e+003 1000
Sediment 3.55e-006 1.3e+004 0
Persistence Time: 1.61e+003 hr