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CAS Number: 36267-77-3

SMILES : Cc1ncc2c(n1)C(OC2)C

CHEM :

MOL FOR: C8 H10 N2 O1

MOL WT : 150.18

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 0.63

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

Boiling Pt (deg C): 236.52 (Adapted Stein & Brown method)

Melting Pt (deg C): 54.78 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0281 (Modified Grain method)

VP (Pa, 25 deg C) : 3.75 (Modified Grain method)

Subcooled liquid VP: 0.053 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 2.191e+004

log Kow used: 0.63 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.4735e+005 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 2.02E-008 atm-m3/mole (2.05E-003 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 2.534E-007 atm-m3/mole (2.568E-002 Pa-m3/mole)

VP: 0.0281 mm Hg (source: MPBPVP)

WS: 2.19E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.63 (KowWin est)

Log Kaw used: -6.083 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.713

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.3834

Biowin2 (Non-Linear Model) : 0.1217

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7838 (weeks )

Biowin4 (Primary Survey Model) : 3.5528 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2515

Biowin6 (MITI Non-Linear Model): 0.2088

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0578

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): 7.07 Pa (0.053 mm Hg)

Log Koa (Koawin est ): 6.713

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

Mackay model : 4.25E-007

Octanol/air (Koa) model: 1.27E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.53E-005

Mackay model : 3.4E-005

Octanol/air (Koa) model: 0.000101

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 12.3665 E-12 cm3/molecule-sec

Half-Life = 0.865 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 10.379 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.46E-005 (Junge-Pankow, Mackay avg)

0.000101 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 75.77 L/kg (MCI method)

Log Koc: 1.879 (MCI method)

Koc : 38.14 L/kg (Kow method)

Log Koc: 1.581 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.8788 days (HL = 0.01322 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.020 (BCF = 1.047)

Log BAF Arnot-Gobas method (upper trophic) = 0.020 (BAF = 1.047)

log Kow used: 0.63 (estimated)

Volatilization from Water:

Henry LC: 2.02E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.552E+004 hours (1480 days)

Half-Life from Model Lake : 3.876E+005 hours (1.615E+004 days)

Removal In Wastewater Treatment:

Total removal: 1.86 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.77 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.304 20.8 1000

Water 21.7 360 1000

Soil 77.9 720 1000

Sediment 0.107 3.24e+003 0

Persistence Time: 659 hr

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