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:
SMILES : CC(C)CCn1cccc1C=O
CHEM :
MOL FOR: C10 H15 N1 O1
MOL WT : 165.24
------------------------------ 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) = 3.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 249.96 (Adapted Stein & Brown method)
Melting Pt (deg C): 36.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0209 (Modified Grain method)
VP (Pa, 25 deg C) : 2.79 (Modified Grain method)
Subcooled liquid VP: 0.0266 mm Hg (25 deg C, Mod-Grain method)
: 3.55 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 165.9
log Kow used: 3.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 716.81 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 : 1.50E-006 atm-m3/mole (1.52E-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: 2.739E-005 atm-m3/mole (2.775E+000 Pa-m3/mole)
VP: 0.0209 mm Hg (source: MPBPVP)
WS: 166 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.03 (KowWin est)
Log Kaw used: -4.212 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.242
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9535
Biowin2 (Non-Linear Model) : 0.9996
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8563 (weeks )
Biowin4 (Primary Survey Model) : 3.8060 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7056
Biowin6 (MITI Non-Linear Model): 0.8399
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3993
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): 3.55 Pa (0.0266 mm Hg)
Log Koa (Koawin est ): 7.242
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.46E-007
Octanol/air (Koa) model: 4.29E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.06E-005
Mackay model : 6.77E-005
Octanol/air (Koa) model: 0.000343
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 77.9553 E-12 cm3/molecule-sec
Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.646 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
4.91E-005 (Junge-Pankow, Mackay avg)
0.000343 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 96.72 L/kg (MCI method)
Log Koc: 1.986 (MCI method)
Koc : 235.4 L/kg (Kow method)
Log Koc: 2.372 (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 = 1.669 (BCF = 46.66 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3647 days (HL = 2.316 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.014 (BCF = 103.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.014 (BAF = 103.2)
log Kow used: 3.03 (estimated)
Volatilization from Water:
Henry LC: 1.5E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 503.1 hours (20.96 days)
Half-Life from Model Lake : 5596 hours (233.2 days)
Removal In Wastewater Treatment:
Total removal: 6.03 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 5.82 percent
Total to Air: 0.08 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.351 3.29 1000
Water 28.3 360 1000
Soil 71.2 720 1000
Sediment 0.162 3.24e+003 0
Persistence Time: 437 hr