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CAS Number: 94086-40-5



MOL FOR: C13 H24 O2

MOL WT : 212.34

------------------------------ 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) = 5.05

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

Boiling Pt (deg C): 255.26 (Adapted Stein & Brown method)

Melting Pt (deg C): 3.39 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0205 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.74 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 1.832

log Kow used: 5.05 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 8.3962 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:


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

Bond Method : 3.10E-003 atm-m3/mole (3.14E+002 Pa-m3/mole)

Group Method: 9.74E-004 atm-m3/mole (9.87E+001 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: 3.126E-003 atm-m3/mole (3.168E+002 Pa-m3/mole)

VP: 0.0205 mm Hg (source: MPBPVP)

WS: 1.83 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.05 (KowWin est)

Log Kaw used: -0.897 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.947

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8206

Biowin2 (Non-Linear Model) : 0.9833

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8701 (weeks )

Biowin4 (Primary Survey Model) : 3.7703 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6284

Biowin6 (MITI Non-Linear Model): 0.7303

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5802

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): 2.71 Pa (0.0203 mm Hg)

Log Koa (Koawin est ): 5.947

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

Mackay model : 1.11E-006

Octanol/air (Koa) model: 2.17E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4E-005

Mackay model : 8.87E-005

Octanol/air (Koa) model: 1.74E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 96.5442 E-12 cm3/molecule-sec

Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.329 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.378 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

6.43E-005 (Junge-Pankow, Mackay avg)

1.74E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 959.5 L/kg (MCI method)

Log Koc: 2.982 (MCI method)

Koc : 4496 L/kg (Kow method)

Log Koc: 3.653 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 8.656E-002 L/mol-sec

Kb Half-Life at pH 8: 92.679 days

Kb Half-Life at pH 7: 2.537 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 3.000 (BCF = 1000 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2805 days (HL = 0.5242 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.331 (BCF = 214.3)

Log BAF Arnot-Gobas method (upper trophic) = 2.332 (BAF = 214.7)

log Kow used: 5.05 (estimated)

Volatilization from Water:

Henry LC: 0.000974 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.363 hours

Half-Life from Model Lake : 148 hours (6.165 days)

Removal In Wastewater Treatment:

Total removal: 81.49 percent

Total biodegradation: 0.63 percent

Total sludge adsorption: 75.23 percent

Total to Air: 5.63 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.106 0.516 1000

Water 18.9 360 1000

Soil 80.4 720 1000

Sediment 0.641 3.24e+003 0

Persistence Time: 362 hr

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