This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 121254-97-5
SMILES : CC(CCCC(C)CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCO)C)C)C)C)C)C)C
)CCCC(C)C
CHEM :
MOL FOR: C50 H88 O1
MOL WT : 705.26
------------------------------ 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) = 22.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 707.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 292.25 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.58E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 7.45E-018 (Modified Grain method)
Subcooled liquid VP: 5.23E-017 mm Hg (25 deg C, Mod-Grain method)
: 6.97E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.403e-017
log Kow used: 22.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.0526e-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 : 5.94E+000 atm-m3/mole (6.02E+005 Pa-m3/mole)
Group Method: 3.70E-002 atm-m3/mole (3.75E+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: 6.614E+001 atm-m3/mole (6.702E+006 Pa-m3/mole)
VP: 1E-015 mm Hg (source: MPBPVP)
WS: 1.4E-017 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 22.10 (KowWin est)
Log Kaw used: 2.385 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.715
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5705
Biowin2 (Non-Linear Model) : 0.0028
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8006 (months )
Biowin4 (Primary Survey Model) : 2.9597 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2419
Biowin6 (MITI Non-Linear Model): 0.0007
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3469
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): 6.97E-015 Pa (5.23E-017 mm Hg)
Log Koa (Koawin est ): 19.715
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.3E+008
Octanol/air (Koa) model: 1.27E+007
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 = 647.8255 E-12 cm3/molecule-sec
Half-Life = 0.017 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.888 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 301.000000 E-17 cm3/molecule-sec
Half-Life = 0.004 Days (at 7E11 mol/cm3)
Half-Life = 5.483 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: 11.957 (MCI method)
Koc : 5.468E+012 L/kg (Kow method)
Log Koc: 12.738 (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) = 6.7315 days (HL = 5.389e+006 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: 22.10 (estimated)
Volatilization from Water:
Henry LC: 5.94 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.71 hours
Half-Life from Model Lake : 252.2 hours (10.51 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 0.00221 0.0742 1000
Water 14 1.44e+003 1000
Soil 86 2.88e+003 1000
Sediment 1.78e-008 1.3e+004 0
Persistence Time: 1.61e+003 hr