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CAS Number:
SMILES : CCCCn1cccc1C=O
CHEM :
MOL FOR: C9 H13 N1 O1
MOL WT : 151.21
------------------------------ 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) = 2.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 242.94 (Adapted Stein & Brown method)
Melting Pt (deg C): 36.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0301 (Modified Grain method)
VP (Pa, 25 deg C) : 4.01 (Modified Grain method)
Subcooled liquid VP: 0.0382 mm Hg (25 deg C, Mod-Grain method)
: 5.09 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 436.7
log Kow used: 2.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1347.9 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.13E-006 atm-m3/mole (1.14E-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: 1.371E-005 atm-m3/mole (1.390E+000 Pa-m3/mole)
VP: 0.0301 mm Hg (source: MPBPVP)
WS: 437 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.62 (KowWin est)
Log Kaw used: -4.335 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.955
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0686
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1857 (weeks )
Biowin4 (Primary Survey Model) : 4.0953 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8470
Biowin6 (MITI Non-Linear Model): 0.9291
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3530
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): 5.09 Pa (0.0382 mm Hg)
Log Koa (Koawin est ): 6.955
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.89E-007
Octanol/air (Koa) model: 2.21E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.13E-005
Mackay model : 4.71E-005
Octanol/air (Koa) model: 0.000177
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 76.5506 E-12 cm3/molecule-sec
Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.677 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
3.42E-005 (Junge-Pankow, Mackay avg)
0.000177 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 63.1 L/kg (MCI method)
Log Koc: 1.800 (MCI method)
Koc : 139.6 L/kg (Kow method)
Log Koc: 2.145 (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 = 1.393 (BCF = 24.74 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2768 days (HL = 1.891 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.626 (BCF = 42.27)
Log BAF Arnot-Gobas method (upper trophic) = 1.626 (BAF = 42.27)
log Kow used: 2.62 (estimated)
Volatilization from Water:
Henry LC: 1.13E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 638.4 hours (26.6 days)
Half-Life from Model Lake : 7067 hours (294.5 days)
Removal In Wastewater Treatment:
Total removal: 3.55 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.38 percent
Total to Air: 0.06 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.365 3.35 1000
Water 29.9 360 1000
Soil 69.6 720 1000
Sediment 0.132 3.24e+003 0
Persistence Time: 428 hr