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CAS Num: 000543-49-7

SMILES : OC(CCCCC)C

CHEM : 2-Heptanol

MOL FOR: C7 H16 O1

MOL WT : 116.21

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

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 2.24

Log Kow (Exper. database match) = 2.31

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

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

Boiling Pt (deg C): 160.70 (Adapted Stein & Brown method)

Melting Pt (deg C): -39.26 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.861 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 115 (Mean VP of Antoine & Grain methods)

BP (exp database): 158-160 deg C

VP (exp database): 1.23E+00 mm Hg (1.64E+002 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 3569

log Kow used: 2.31 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 3270 mg/L (25 deg C)

Exper. Ref: EPA

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3949.5 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.34E-005 atm-m3/mole (2.37E+000 Pa-m3/mole)

Group Method: 4.55E-005 atm-m3/mole (4.62E+000 Pa-m3/mole)

Exper Database: 5.56E-05 atm-m3/mole (5.63E+000 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: 3.689E-005 atm-m3/mole (3.738E+000 Pa-m3/mole)

VP: 0.861 mm Hg (source: MPBPVP)

WS: 3.57E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.31 (exp database)

Log Kaw used: -2.643 (exp database)

Log Koa (KOAWIN v1.10 estimate): 4.953

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9594

Biowin2 (Non-Linear Model) : 0.9869

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.4007 (days-weeks )

Biowin4 (Primary Survey Model) : 4.0786 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6754

Biowin6 (MITI Non-Linear Model): 0.8620

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4301

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): 164 Pa (1.23 mm Hg)

Log Koa (Koawin est ): 4.953

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

Mackay model : 1.83E-008

Octanol/air (Koa) model: 2.2E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.61E-007

Mackay model : 1.46E-006

Octanol/air (Koa) model: 1.76E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 14.2142 E-12 cm3/molecule-sec

Half-Life = 0.752 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 9.030 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.06E-006 (Junge-Pankow, Mackay avg)

1.76E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 17.67 L/kg (MCI method)

Log Koc: 1.247 (MCI method)

Koc : 61.86 L/kg (Kow method)

Log Koc: 1.791 (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 = 1.191 (BCF = 15.53 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7568 days (HL = 0.1751 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.207 (BCF = 16.11)

Log BAF Arnot-Gobas method (upper trophic) = 1.207 (BAF = 16.11)

log Kow used: 2.31 (expkow database)

Volatilization from Water:

Henry LC: 5.56E-005 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 12.45 hours

Half-Life from Model Lake : 226.2 hours (9.426 days)

Removal In Wastewater Treatment:

Total removal: 5.46 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.50 percent

Total to Air: 2.86 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.79 18.1 1000

Water 35.1 208 1000

Soil 61 416 1000

Sediment 0.0837 1.87e+003 0

Persistence Time: 229 hr

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