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CAS Num: 002435-16-7

SMILES : O(C(CC1)CCCCCCC)C1

CHEM : Furan, 2-heptyltetrahydro-

MOL FOR: C11 H22 O1

MOL WT : 170.30

------------------------------ 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) = 4.30

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

Boiling Pt (deg C): 217.78 (Adapted Stein & Brown method)

Melting Pt (deg C): -4.23 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.22 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 29.3 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 13.01

log Kow used: 4.30 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 49.047 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 6.13E-004 atm-m3/mole (6.21E+001 Pa-m3/mole)

Group Method: 1.94E-003 atm-m3/mole (1.97E+002 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: 3.789E-003 atm-m3/mole (3.839E+002 Pa-m3/mole)

VP: 0.22 mm Hg (source: MPBPVP)

WS: 13 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.30 (KowWin est)

Log Kaw used: -1.601 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.901

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4275

Biowin2 (Non-Linear Model) : 0.2699

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1125 (weeks )

Biowin4 (Primary Survey Model) : 3.8614 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5755

Biowin6 (MITI Non-Linear Model): 0.6635

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0169

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): 27.3 Pa (0.205 mm Hg)

Log Koa (Koawin est ): 5.901

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

Mackay model : 1.1E-007

Octanol/air (Koa) model: 1.95E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.96E-006

Mackay model : 8.78E-006

Octanol/air (Koa) model: 1.56E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 27.8024 E-12 cm3/molecule-sec

Half-Life = 0.385 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.617 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

6.37E-006 (Junge-Pankow, Mackay avg)

1.56E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 661.4 L/kg (MCI method)

Log Koc: 2.820 (MCI method)

Koc : 1633 L/kg (Kow method)

Log Koc: 3.213 (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 = 2.505 (BCF = 319.7 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0506 days (HL = 1.124 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.586 (BCF = 385.6)

Log BAF Arnot-Gobas method (upper trophic) = 2.587 (BAF = 386.1)

log Kow used: 4.30 (estimated)

Volatilization from Water:

Henry LC: 0.000613 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.578 hours

Half-Life from Model Lake : 137.5 hours (5.731 days)

Removal In Wastewater Treatment:

Total removal: 53.87 percent

Total biodegradation: 0.38 percent

Total sludge adsorption: 41.84 percent

Total to Air: 11.64 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.6 9.23 1000

Water 19.2 360 1000

Soil 78.7 720 1000

Sediment 0.477 3.24e+003 0

Persistence Time: 373 hr

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