This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 77311-04-7
SMILES : CCCCc1cnc(o1)CC
CHEM :
MOL FOR: C9 H15 N1 O1
MOL WT : 153.23
------------------------------ 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) = 3.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 205.39 (Adapted Stein & Brown method)
Melting Pt (deg C): 23.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.275 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 36.7 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 117.5
log Kow used: 3.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 132.26 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.66E-005 atm-m3/mole (2.70E+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: 4.719E-004 atm-m3/mole (4.781E+001 Pa-m3/mole)
VP: 0.275 mm Hg (source: MPBPVP)
WS: 118 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.27 (KowWin est)
Log Kaw used: -2.964 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.234
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8924
Biowin2 (Non-Linear Model) : 0.9788
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0092 (weeks )
Biowin4 (Primary Survey Model) : 3.7587 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2528
Biowin6 (MITI Non-Linear Model): 0.2443
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0722
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): 33.7 Pa (0.253 mm Hg)
Log Koa (Koawin est ): 6.234
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.89E-008
Octanol/air (Koa) model: 4.21E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.21E-006
Mackay model : 7.11E-006
Octanol/air (Koa) model: 3.37E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.5280 E-12 cm3/molecule-sec
Half-Life = 0.329 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.946 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.16E-006 (Junge-Pankow, Mackay avg)
3.37E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2488 L/kg (MCI method)
Log Koc: 3.396 (MCI method)
Koc : 688.1 L/kg (Kow method)
Log Koc: 2.838 (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 = 1.827 (BCF = 67.13 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4017 days (HL = 0.3966 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.954 (BCF = 90.02)
Log BAF Arnot-Gobas method (upper trophic) = 1.954 (BAF = 90.02)
log Kow used: 3.27 (estimated)
Volatilization from Water:
Henry LC: 2.66E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 28.51 hours (1.188 days)
Half-Life from Model Lake : 414.8 hours (17.28 days)
Removal In Wastewater Treatment:
Total removal: 10.03 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 8.55 percent
Total to Air: 1.33 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.792 7.89 1000
Water 22.8 360 1000
Soil 74.5 720 1000
Sediment 1.83 3.24e+003 0
Persistence Time: 462 hr