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CAS Number: 3726-46-3

SMILES : CCC1CCCC1C

CHEM :

MOL FOR: C8 H16

MOL WT : 112.22

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 4.01

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

Boiling Pt (deg C): 121.35 (Adapted Stein & Brown method)

Melting Pt (deg C): -64.69 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 17.9 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.38E+003 (Mean VP of Antoine & Grain methods)

MP (exp database): -105.9 deg C

BP (exp database): 121.2 deg C

VP (exp database): 2.00E+01 mm Hg (2.67E+003 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 11.67

log Kow used: 4.01 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3.7057 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 4.50E-001 atm-m3/mole (4.56E+004 Pa-m3/mole)

Group Method: 5.60E-001 atm-m3/mole (5.68E+004 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: 2.265E-001 atm-m3/mole (2.295E+004 Pa-m3/mole)

VP: 17.9 mm Hg (source: MPBPVP)

WS: 11.7 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.01 (KowWin est)

Log Kaw used: 1.265 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 2.745

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6941

Biowin2 (Non-Linear Model) : 0.8046

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9512 (weeks )

Biowin4 (Primary Survey Model) : 3.6858 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5126

Biowin6 (MITI Non-Linear Model): 0.5511

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4218

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.6831

BioHC Half-Life (days) : 4.8210

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 2.67E+003 Pa (20 mm Hg)

Log Koa (Koawin est ): 2.745

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

Mackay model : 1.12E-009

Octanol/air (Koa) model: 1.36E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.06E-008

Mackay model : 9E-008

Octanol/air (Koa) model: 1.09E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 8.3853 E-12 cm3/molecule-sec

Half-Life = 1.276 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 15.307 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

6.53E-008 (Junge-Pankow, Mackay avg)

1.09E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 400.8 L/kg (MCI method)

Log Koc: 2.603 (MCI method)

Koc : 3019 L/kg (Kow method)

Log Koc: 3.480 (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 = 2.313 (BCF = 205.7 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2362 days (HL = 1.723 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.636 (BCF = 432.4)

Log BAF Arnot-Gobas method (upper trophic) = 2.637 (BAF = 433.1)

log Kow used: 4.01 (estimated)

Volatilization from Water:

Henry LC: 0.45 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.082 hours

Half-Life from Model Lake : 100.6 hours (4.193 days)

Removal In Wastewater Treatment (recommended maximum 95%):

Total removal: 99.50 percent

Total biodegradation: 0.06 percent

Total sludge adsorption: 17.52 percent

Total to Air: 81.92 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 27.8 30.6 1000

Water 68.3 360 1000

Soil 2.73 720 1000

Sediment 1.12 3.24e+003 0

Persistence Time: 90 hr

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