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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

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