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 Num: 030100-15-3
SMILES : Nc1c(C(=O)OCCCCC)cccc1
CHEM :
MOL FOR: C12 H17 N1 O2
MOL WT : 207.27
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 323.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 88.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000135 (Modified Grain method)
VP (Pa, 25 deg C) : 0.018 (Modified Grain method)
Subcooled liquid VP: 0.000557 mm Hg (25 deg C, Mod-Grain method)
: 0.0742 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9.814
log Kow used: 4.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 55.664 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Anilines (Aromatic Amines)
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.81E-008 atm-m3/mole (3.86E-003 Pa-m3/mole)
Group Method: 2.81E-008 atm-m3/mole (2.85E-003 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: 3.752E-006 atm-m3/mole (3.801E-001 Pa-m3/mole)
VP: 0.000135 mm Hg (source: MPBPVP)
WS: 9.81 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.23 (KowWin est)
Log Kaw used: -5.808 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.038
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6977
Biowin2 (Non-Linear Model) : 0.9834
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0447 (weeks )
Biowin4 (Primary Survey Model) : 3.9383 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5125
Biowin6 (MITI Non-Linear Model): 0.4949
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0551
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): 0.0743 Pa (0.000557 mm Hg)
Log Koa (Koawin est ): 10.038
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.04E-005
Octanol/air (Koa) model: 0.00268
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00146
Mackay model : 0.00322
Octanol/air (Koa) model: 0.177
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 40.7788 E-12 cm3/molecule-sec
Half-Life = 0.262 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.148 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00234 (Junge-Pankow, Mackay avg)
0.177 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 364.3 L/kg (MCI method)
Log Koc: 2.561 (MCI method)
Koc : 1505 L/kg (Kow method)
Log Koc: 3.178 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.204E-002 L/mol-sec
Kb Half-Life at pH 8: 250.370 days
Kb Half-Life at pH 7: 6.855 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.457 (BCF = 286.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8045 days (HL = 0.1569 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.812 (BCF = 64.91)
Log BAF Arnot-Gobas method (upper trophic) = 1.812 (BAF = 64.91)
log Kow used: 4.23 (estimated)
Volatilization from Water:
Henry LC: 2.81E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3E+004 hours (1250 days)
Half-Life from Model Lake : 3.274E+005 hours (1.364E+004 days)
Removal In Wastewater Treatment:
Total removal: 41.52 percent
Total biodegradation: 0.41 percent
Total sludge adsorption: 41.11 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 0.268 6.3 1000
Water 20.8 360 1000
Soil 78.6 720 1000
Sediment 0.316 3.24e+003 0
Persistence Time: 592 hr