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CAS Number: 2687-94-7

SMILES : O=C1N(CCC1)CCCCCCCC

CHEM : 2-Pyrrolidinone, 1-octyl-

MOL FOR: C12 H23 N1 O1

MOL WT : 197.32

------------------------------ 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) = 3.33

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

Boiling Pt (deg C): 318.55 (Adapted Stein & Brown method)

Melting Pt (deg C): 90.35 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00017 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0227 (Modified Grain method)

Subcooled liquid VP: 0.000725 mm Hg (25 deg C, Mod-Grain method)

: 0.0967 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 64.51

log Kow used: 3.33 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 156.02 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Amides

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

Bond Method : 2.29E-007 atm-m3/mole (2.32E-002 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: 6.842E-007 atm-m3/mole (6.933E-002 Pa-m3/mole)

VP: 0.00017 mm Hg (source: MPBPVP)

WS: 64.5 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.33 (KowWin est)

Log Kaw used: -5.029 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.359

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9722

Biowin2 (Non-Linear Model) : 0.9914

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0072 (weeks )

Biowin4 (Primary Survey Model) : 4.0375 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6572

Biowin6 (MITI Non-Linear Model): 0.8101

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3072

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): 0.0967 Pa (0.000725 mm Hg)

Log Koa (Koawin est ): 8.359

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

Mackay model : 3.1E-005

Octanol/air (Koa) model: 5.61E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00112

Mackay model : 0.00248

Octanol/air (Koa) model: 0.00447

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 34.5249 E-12 cm3/molecule-sec

Half-Life = 0.310 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.718 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0018 (Junge-Pankow, Mackay avg)

0.00447 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 517.2 L/kg (MCI method)

Log Koc: 2.714 (MCI method)

Koc : 524.4 L/kg (Kow method)

Log Koc: 2.720 (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 = 1.865 (BCF = 73.29 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8771 days (HL = 0.1327 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.650 (BCF = 44.7)

Log BAF Arnot-Gobas method (upper trophic) = 1.650 (BAF = 44.7)

log Kow used: 3.33 (estimated)

Volatilization from Water:

Henry LC: 2.29E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3593 hours (149.7 days)

Half-Life from Model Lake : 3.931E+004 hours (1638 days)

Removal In Wastewater Treatment:

Total removal: 9.72 percent

Total biodegradation: 0.16 percent

Total sludge adsorption: 9.55 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.591 7.44 1000

Water 23.9 360 1000

Soil 75 720 1000

Sediment 0.484 3.24e+003 0

Persistence Time: 492 hr

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