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CAS Number: 5978-70-1


CHEM : 2-Octanol, (R)-

MOL FOR: C8 H18 O1

MOL WT : 130.23

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 2.73

Log Kow (Exper. database match) = 2.90

Exper. Ref: FUNASAKI,N ET AL. (1986)

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

Boiling Pt (deg C): 181.87 (Adapted Stein & Brown method)

Melting Pt (deg C): -27.45 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.242 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 32.3 (Mean VP of Antoine & Grain methods)

MP (exp database): -31.6 deg C

BP (exp database): 180 deg C

VP (exp database): 2.42E-01 mm Hg (3.23E+001 Pa) at 25 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 990.9

log Kow used: 2.90 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1120 mg/L (25 deg C)

Exper. Ref: AMIDON,GL ET AL. (1974)

Water Sol (Exper. database match) = 1200 mg/L (25 deg C)


Water Sol (Exper. database match) = 1280 mg/L (25 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1285.3 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 3.10E-005 atm-m3/mole (3.14E+000 Pa-m3/mole)

Group Method: 6.43E-005 atm-m3/mole (6.52E+000 Pa-m3/mole)

Exper Database: 1.23E-04 atm-m3/mole (1.25E+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: 4.185E-005 atm-m3/mole (4.240E+000 Pa-m3/mole)

VP: 0.242 mm Hg (source: MPBPVP)

WS: 991 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.90 (exp database)

Log Kaw used: -2.299 (exp database)

Log Koa (KOAWIN v1.10 estimate): 5.199

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9527

Biowin2 (Non-Linear Model) : 0.9840

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3697 (days-weeks )

Biowin4 (Primary Survey Model) : 4.0584 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6831

Biowin6 (MITI Non-Linear Model): 0.8649

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4561

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): 32.3 Pa (0.242 mm Hg)

Log Koa (Koawin est ): 5.199

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

Mackay model : 9.3E-008

Octanol/air (Koa) model: 3.88E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.36E-006

Mackay model : 7.44E-006

Octanol/air (Koa) model: 3.11E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 15.6273 E-12 cm3/molecule-sec

Half-Life = 0.684 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 8.213 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

5.4E-006 (Junge-Pankow, Mackay avg)

3.11E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 32.2 L/kg (MCI method)

Log Koc: 1.508 (MCI method)

Koc : 131.1 L/kg (Kow method)

Log Koc: 2.118 (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 v3.00):

Log BCF from regression-based method = 1.580 (BCF = 38.06 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5873 days (HL = 0.2587 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.667 (BCF = 46.4)

Log BAF Arnot-Gobas method (upper trophic) = 1.667 (BAF = 46.4)

log Kow used: 2.90 (expkow database)

Volatilization from Water:

Henry LC: 0.000123 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 6.597 hours

Half-Life from Model Lake : 167.7 hours (6.985 days)

Removal In Wastewater Treatment:

Total removal: 10.41 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 4.64 percent

Total to Air: 5.66 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 4.04 16.4 1000

Water 32.6 208 1000

Soil 63.3 416 1000

Sediment 0.0944 1.87e+003 0

Persistence Time: 219 hr

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