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CAS Number: 77311-06-9

SMILES : CCCCc1cnco1

CHEM :

MOL FOR: C7 H11 N1 O1

MOL WT : 125.17

------------------------------ 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) = 2.24

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

Boiling Pt (deg C): 164.26 (Adapted Stein & Brown method)

Melting Pt (deg C): 2.52 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.05 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 274 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 1184

log Kow used: 2.24 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1247.3 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.82E-005 atm-m3/mole (1.84E+000 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: 2.852E-004 atm-m3/mole (2.889E+001 Pa-m3/mole)

VP: 2.05 mm Hg (source: MPBPVP)

WS: 1.18E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.24 (KowWin est)

Log Kaw used: -3.128 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.368

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8511

Biowin2 (Non-Linear Model) : 0.9747

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1460 (weeks )

Biowin4 (Primary Survey Model) : 3.8677 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3997

Biowin6 (MITI Non-Linear Model): 0.4766

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1781

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): 249 Pa (1.87 mm Hg)

Log Koa (Koawin est ): 5.368

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

Mackay model : 1.2E-008

Octanol/air (Koa) model: 5.73E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.35E-007

Mackay model : 9.63E-007

Octanol/air (Koa) model: 4.58E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 26.4901 E-12 cm3/molecule-sec

Half-Life = 0.404 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.845 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

6.99E-007 (Junge-Pankow, Mackay avg)

4.58E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 813.1 L/kg (MCI method)

Log Koc: 2.910 (MCI method)

Koc : 87.84 L/kg (Kow method)

Log Koc: 1.944 (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 = 1.142 (BCF = 13.86 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4692 days (HL = 0.3395 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.210 (BCF = 16.2)

Log BAF Arnot-Gobas method (upper trophic) = 1.210 (BAF = 16.2)

log Kow used: 2.24 (estimated)

Volatilization from Water:

Henry LC: 1.82E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 37.13 hours (1.547 days)

Half-Life from Model Lake : 498.9 hours (20.79 days)

Removal In Wastewater Treatment:

Total removal: 3.51 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.42 percent

Total to Air: 0.99 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.944 9.69 1000

Water 23.9 360 1000

Soil 74.4 720 1000

Sediment 0.708 3.24e+003 0

Persistence Time: 457 hr

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