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CAS Num: 013238-84-1

SMILES : CCc1cnc(cn1)CC


MOL FOR: C8 H12 N2

MOL WT : 136.20

------------------------------ 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) = 2.02

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

Boiling Pt (deg C): 209.41 (Adapted Stein & Brown method)

Melting Pt (deg C): 28.65 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.192 (Modified Grain method)

VP (Pa, 25 deg C) : 25.6 (Modified Grain method)

Subcooled liquid VP: 0.207 mm Hg (25 deg C, Mod-Grain method)

: 27.6 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1645

log Kow used: 2.02 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6929.6 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 6.26E-006 atm-m3/mole (6.35E-001 Pa-m3/mole)

Group Method: 3.08E-008 atm-m3/mole (3.12E-003 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: 2.092E-005 atm-m3/mole (2.119E+000 Pa-m3/mole)

VP: 0.192 mm Hg (source: MPBPVP)

WS: 1.65E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.02 (KowWin est)

Log Kaw used: -3.592 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.612

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7920

Biowin2 (Non-Linear Model) : 0.9028

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7485 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5142 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2128

Biowin6 (MITI Non-Linear Model): 0.2016

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2425

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): 27.6 Pa (0.207 mm Hg)

Log Koa (Koawin est ): 5.612

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

Mackay model : 1.09E-007

Octanol/air (Koa) model: 1E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.93E-006

Mackay model : 8.7E-006

Octanol/air (Koa) model: 8.04E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 2.8988 E-12 cm3/molecule-sec

Half-Life = 3.690 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 44.277 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

6.31E-006 (Junge-Pankow, Mackay avg)

8.04E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 345.8 L/kg (MCI method)

Log Koc: 2.539 (MCI method)

Koc : 276 L/kg (Kow method)

Log Koc: 2.441 (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 = 0.998 (BCF = 9.95 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5603 days (HL = 0.2752 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.012 (BCF = 10.28)

Log BAF Arnot-Gobas method (upper trophic) = 1.012 (BAF = 10.28)

log Kow used: 2.02 (estimated)

Volatilization from Water:

Henry LC: 6.26E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 110.3 hours (4.598 days)

Half-Life from Model Lake : 1302 hours (54.23 days)

Removal In Wastewater Treatment:

Total removal: 2.61 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.16 percent

Total to Air: 0.35 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.83 88.6 1000

Water 19.4 900 1000

Soil 78.4 1.8e+003 1000

Sediment 0.376 8.1e+003 0

Persistence Time: 1.03e+003 hr

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