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CAS Number: 68654-16-0



MOL FOR: C8 H14 O1

MOL WT : 126.20

------------------------------ 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) = 2.62

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

Boiling Pt (deg C): 176.69 (Adapted Stein & Brown method)

Melting Pt (deg C): -40.39 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.13 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 151 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 548.6

log Kow used: 2.62 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2976.9 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Aldehydes (Mono)

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

Bond Method : 3.86E-004 atm-m3/mole (3.91E+001 Pa-m3/mole)

Group Method: 1.09E-004 atm-m3/mole (1.11E+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: 3.420E-004 atm-m3/mole (3.466E+001 Pa-m3/mole)

VP: 1.13 mm Hg (source: MPBPVP)

WS: 549 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.62 (KowWin est)

Log Kaw used: -1.802 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.422

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9721

Biowin2 (Non-Linear Model) : 0.9998

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9426 (weeks )

Biowin4 (Primary Survey Model) : 3.8623 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9033

Biowin6 (MITI Non-Linear Model): 0.9517

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8040

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): 137 Pa (1.03 mm Hg)

Log Koa (Koawin est ): 4.422

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

Mackay model : 2.18E-008

Octanol/air (Koa) model: 6.49E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 7.89E-007

Mackay model : 1.75E-006

Octanol/air (Koa) model: 5.19E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 114.4228 E-12 cm3/molecule-sec

Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.122 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):

1.27E-006 (Junge-Pankow, Mackay avg)

5.19E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 16.64 L/kg (MCI method)

Log Koc: 1.221 (MCI method)

Koc : 139.6 L/kg (Kow method)

Log Koc: 2.145 (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 = 1.397 (BCF = 24.94 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1468 days (HL = 0.7132 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.588 (BCF = 38.74)

Log BAF Arnot-Gobas method (upper trophic) = 1.588 (BAF = 38.74)

log Kow used: 2.62 (estimated)

Volatilization from Water:

Henry LC: 0.000109 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 7.181 hours

Half-Life from Model Lake : 172.5 hours (7.189 days)

Removal In Wastewater Treatment:

Total removal: 8.54 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 3.26 percent

Total to Air: 5.18 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.14 0.498 1000

Water 39.1 360 1000

Soil 60.7 720 1000

Sediment 0.0989 3.24e+003 0

Persistence Time: 271 hr

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