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CAS Number: 9003-49-0



MOL FOR: C7 H12 O2

MOL WT : 128.17

------------------------------ 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) = 2.20

Log Kow (Exper. database match) = 2.36

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 146.72 (Adapted Stein & Brown method)

Melting Pt (deg C): -45.97 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.05 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 674 (Mean VP of Antoine & Grain methods)

MP (exp database): -64.6 deg C

BP (exp database): 145 deg C

VP (exp database): 5.45E+00 mm Hg (7.27E+002 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 902.1

log Kow used: 2.36 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 2000 mg/L (23 deg C)

Exper. Ref: NEMEC,JW & BAUER,WJR (1978)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1435.3 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:


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

Bond Method : 2.16E-004 atm-m3/mole (2.19E+001 Pa-m3/mole)

Group Method: 1.25E-004 atm-m3/mole (1.27E+001 Pa-m3/mole)

Exper Database: 6.57E-04 atm-m3/mole (6.66E+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: 9.441E-004 atm-m3/mole (9.566E+001 Pa-m3/mole)

VP: 5.05 mm Hg (source: MPBPVP)

WS: 902 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.36 (exp database)

Log Kaw used: -1.571 (exp database)

Log Koa (KOAWIN v1.10 estimate): 3.931

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9691

Biowin2 (Non-Linear Model) : 0.9992

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3545 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1608 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8418

Biowin6 (MITI Non-Linear Model): 0.9349

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4680

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): 727 Pa (5.45 mm Hg)

Log Koa (Koawin est ): 3.931

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

Mackay model : 4.13E-009

Octanol/air (Koa) model: 2.09E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.49E-007

Mackay model : 3.3E-007

Octanol/air (Koa) model: 1.68E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 13.7723 E-12 cm3/molecule-sec

Half-Life = 0.777 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 9.320 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec

Half-Life = 6.549 Days (at 7E11 mol/cm3)

Fraction sorbed to airborne particulates (phi):

2.4E-007 (Junge-Pankow, Mackay avg)

1.68E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 35.37 L/kg (MCI method)

Log Koc: 1.549 (MCI method)

Koc : 146.2 L/kg (Kow method)

Log Koc: 2.165 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.071E-002 L/mol-sec

Kb Half-Life at pH 8: 1.061 years

Kb Half-Life at pH 7: 10.607 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.224 (BCF = 16.75 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.2526 days (HL = 0.0559 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.034 (BCF = 10.81)

Log BAF Arnot-Gobas method (upper trophic) = 1.034 (BAF = 10.81)

log Kow used: 2.36 (expkow database)

Volatilization from Water:

Henry LC: 0.000657 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 2.164 hours

Half-Life from Model Lake : 118.5 hours (4.939 days)

Removal In Wastewater Treatment:

Total removal: 24.14 percent

Total biodegradation: 0.08 percent

Total sludge adsorption: 2.24 percent

Total to Air: 21.82 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 8.14 16.7 1000

Water 38.6 208 1000

Soil 53.1 416 1000

Sediment 0.116 1.87e+003 0

Persistence Time: 148 hr

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