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CAS Number: 148675-93-8



MOL FOR: C21 H34 O1

MOL WT : 302.50

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 9.34

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 370.76 (Adapted Stein & Brown method)

Melting Pt (deg C): 100.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 7.71E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00103 (Modified Grain method)

Subcooled liquid VP: 4.22E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00563 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 0.0001259

log Kow used: 9.34 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.00021148 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.63E-001 atm-m3/mole (1.66E+004 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 2.437E-002 atm-m3/mole (2.470E+003 Pa-m3/mole)

VP: 7.71E-006 mm Hg (source: MPBPVP)

WS: 0.000126 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 9.34 (KowWin est)

Log Kaw used: 0.824 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.516

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7120

Biowin2 (Non-Linear Model) : 0.6357

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8290 (weeks )

Biowin4 (Primary Survey Model) : 3.6804 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4550

Biowin6 (MITI Non-Linear Model): 0.3637

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1703

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): 0.00563 Pa (4.22E-005 mm Hg)

Log Koa (Koawin est ): 8.516

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.000533

Octanol/air (Koa) model: 8.05E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0189

Mackay model : 0.0409

Octanol/air (Koa) model: 0.0064

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 196.6717 E-12 cm3/molecule-sec

Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.653 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 63.180000 E-17 cm3/molecule-sec

Half-Life = 0.018 Days (at 7E11 mol/cm3)

Half-Life = 26.120 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0299 (Junge-Pankow, Mackay avg)

0.0064 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.989E+006 L/kg (MCI method)

Log Koc: 6.299 (MCI method)

Koc : 1.276E+008 L/kg (Kow method)

Log Koc: 8.106 (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 = 2.382 (BCF = 241 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.9640 days (HL = 92.04 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.839 (BCF = 69.02)

Log BAF Arnot-Gobas method (upper trophic) = 5.169 (BAF = 1.476e+005)

log Kow used: 9.34 (estimated)

Volatilization from Water:

Henry LC: 0.163 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.781 hours

Half-Life from Model Lake : 165.3 hours (6.886 days)

Removal In Wastewater Treatment:

Total removal: 94.04 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.21 percent

Total to Air: 0.06 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0315 0.326 1000

Water 21.4 360 1000

Soil 67.4 720 1000

Sediment 11.1 3.24e+003 0

Persistence Time: 507 hr

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