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CAS Number: 198561-27-2

SMILES : CCC(CC(#N))O

CHEM :

MOL FOR: C5 H9 N1 O1

MOL WT : 99.13

------------------------------ 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) = -0.21

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

Boiling Pt (deg C): 202.38 (Adapted Stein & Brown method)

Melting Pt (deg C): -5.87 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0639 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 8.52 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 9.667e+004

log Kow used: -0.21 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.3604e+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 : 2.61E-009 atm-m3/mole (2.65E-004 Pa-m3/mole)

Group Method: 1.44E-009 atm-m3/mole (1.46E-004 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: 8.622E-008 atm-m3/mole (8.736E-003 Pa-m3/mole)

VP: 0.0639 mm Hg (source: MPBPVP)

WS: 9.67E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: -0.21 (KowWin est)

Log Kaw used: -6.972 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.762

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1661

Biowin2 (Non-Linear Model) : 0.9994

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0577 (weeks )

Biowin4 (Primary Survey Model) : 3.7690 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6986

Biowin6 (MITI Non-Linear Model): 0.8430

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7754

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): 7.65 Pa (0.0574 mm Hg)

Log Koa (Koawin est ): 6.762

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

Mackay model : 3.92E-007

Octanol/air (Koa) model: 1.42E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.42E-005

Mackay model : 3.14E-005

Octanol/air (Koa) model: 0.000114

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 2.6766 E-12 cm3/molecule-sec

Half-Life = 3.996 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 47.954 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.28E-005 (Junge-Pankow, Mackay avg)

0.000114 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.181 L/kg (MCI method)

Log Koc: 0.339 (MCI method)

Koc : 6.161 L/kg (Kow method)

Log Koc: 0.790 (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) = -1.6611 days (HL = 0.02182 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.035 (BCF = 0.9236)

Log BAF Arnot-Gobas method (upper trophic) = -0.035 (BAF = 0.9236)

log Kow used: -0.21 (estimated)

Volatilization from Water:

Henry LC: 1.44E-009 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 4.048E+005 hours (1.687E+004 days)

Half-Life from Model Lake : 4.416E+006 hours (1.84E+005 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 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 0.0328 95.9 1000

Water 36.5 360 1000

Soil 63.4 720 1000

Sediment 0.0701 3.24e+003 0

Persistence Time: 594 hr

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