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CAS Number: 61133-60-6

SMILES : CC1=C(C(=N)CC1)O

CHEM :

MOL FOR: C6 H9 N1 O1

MOL WT : 111.14

------------------------------ 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) = 1.41

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

Boiling Pt (deg C): 246.50 (Adapted Stein & Brown method)

Melting Pt (deg C): 48.23 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00241 (Modified Grain method)

VP (Pa, 25 deg C) : 0.321 (Modified Grain method)

Subcooled liquid VP: 0.00393 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 6719

log Kow used: 1.41 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 339.88 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Vinyl/Allyl Alcohols

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

Bond Method : 1.21E-006 atm-m3/mole (1.23E-001 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: 5.245E-008 atm-m3/mole (5.315E-003 Pa-m3/mole)

VP: 0.00241 mm Hg (source: MPBPVP)

WS: 6.72E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.41 (KowWin est)

Log Kaw used: -4.306 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.716

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8534

Biowin2 (Non-Linear Model) : 0.9275

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1135 (weeks )

Biowin4 (Primary Survey Model) : 3.8168 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5825

Biowin6 (MITI Non-Linear Model): 0.6929

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6492

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): 0.524 Pa (0.00393 mm Hg)

Log Koa (Koawin est ): 5.716

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

Mackay model : 5.73E-006

Octanol/air (Koa) model: 1.28E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000207

Mackay model : 0.000458

Octanol/air (Koa) model: 1.02E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 111.9156 E-12 cm3/molecule-sec

Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.147 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec

Half-Life = 0.155 Days (at 7E11 mol/cm3)

Half-Life = 3.720 Hrs

Fraction sorbed to airborne particulates (phi):

0.000332 (Junge-Pankow, Mackay avg)

1.02E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 16.54 L/kg (MCI method)

Log Koc: 1.219 (MCI method)

Koc : 19.66 L/kg (Kow method)

Log Koc: 1.294 (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 = 0.598 (BCF = 3.966 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0122 days (HL = 0.09723 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.474 (BCF = 2.978)

Log BAF Arnot-Gobas method (upper trophic) = 0.474 (BAF = 2.978)

log Kow used: 1.41 (estimated)

Volatilization from Water:

Henry LC: 1.21E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 511.2 hours (21.3 days)

Half-Life from Model Lake : 5665 hours (236 days)

Removal In Wastewater Treatment:

Total removal: 2.02 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.86 percent

Total to Air: 0.07 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.184 1.42 1000

Water 37.2 360 1000

Soil 62.5 720 1000

Sediment 0.0941 3.24e+003 0

Persistence Time: 384 hr

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