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CAS Num: 000644-98-4

SMILES : n1c(C(C)C)cccc1

CHEM :

MOL FOR: C8 H11 N1

MOL WT : 121.18

------------------------------ 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) = 2.26

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

Boiling Pt (deg C): 167.13 (Adapted Stein & Brown method)

Melting Pt (deg C): -13.18 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.1E+005 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 8.13E+007 (Mean VP of Antoine & Grain methods)

MP (exp database): -141 deg C

BP (exp database): -159.8 deg C

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

Water Solubility at 25 deg C (mg/L): 2.327e+004

log Kow used: 2.26 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 15985 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.37E-005 atm-m3/mole (1.39E+000 Pa-m3/mole)

Group Method: 1.77E-005 atm-m3/mole (1.80E+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: 5.208E-003 atm-m3/mole (5.277E+002 Pa-m3/mole)

VP: 6.1E+005 mm Hg (source: MPBPVP)

WS: 2.33E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.26 (KowWin est)

Log Kaw used: -3.252 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.512

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5900

Biowin2 (Non-Linear Model) : 0.5565

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6424 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5856 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3421

Biowin6 (MITI Non-Linear Model): 0.3428

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8549

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

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

Vapor pressure (liquid/subcooled): 1.19E+008 Pa (8.93E+005 mm Hg)

Log Koa (Koawin est ): 5.512

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

Mackay model : 2.52E-014

Octanol/air (Koa) model: 7.98E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.1E-013

Mackay model : 2.02E-012

Octanol/air (Koa) model: 6.38E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 3.1524 E-12 cm3/molecule-sec

Half-Life = 3.393 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 40.716 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.46E-012 (Junge-Pankow, Mackay avg)

6.38E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 343.3 L/kg (MCI method)

Log Koc: 2.536 (MCI method)

Koc : 224.7 L/kg (Kow method)

Log Koc: 2.352 (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 = 1.158 (BCF = 14.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7843 days (HL = 0.1643 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.162 (BCF = 14.52)

Log BAF Arnot-Gobas method (upper trophic) = 1.162 (BAF = 14.52)

log Kow used: 2.26 (estimated)

Volatilization from Water:

Henry LC: 1.77E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 37.54 hours (1.564 days)

Half-Life from Model Lake : 501.8 hours (20.91 days)

Removal In Wastewater Treatment:

Total removal: 3.52 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.45 percent

Total to Air: 0.97 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.97 81.4 1000

Water 18.9 900 1000

Soil 78.7 1.8e+003 1000

Sediment 0.363 8.1e+003 0

Persistence Time: 997 hr

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