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CAS Num: 068916-02-9
SMILES : c1(C(=O)OC)c(N)cccc1
CHEM : Oils, orange, sour, terpene-free
MOL FOR: C8 H9 N1 O2
MOL WT : 151.17
------------------------------ 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) = 2.26
Log Kow (Exper. database match) = 1.88
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 263.57 (Adapted Stein & Brown method)
Melting Pt (deg C): 55.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0197 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.63 (Mean VP of Antoine & Grain methods)
MP (exp database): 24.5 deg C
BP (exp database): 256 deg C
VP (exp database): 2.71E-02 mm Hg (3.61E+000 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1860
log Kow used: 1.88 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2850 mg/L (25 deg C)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5709 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Anilines (Aromatic Amines)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.23E-008 atm-m3/mole (1.24E-003 Pa-m3/mole)
Group Method: 7.39E-009 atm-m3/mole (7.48E-004 Pa-m3/mole)
Exper Database: 1.89E-06 atm-m3/mole (1.92E-001 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: 2.107E-006 atm-m3/mole (2.135E-001 Pa-m3/mole)
VP: 0.0197 mm Hg (source: MPBPVP)
WS: 1.86E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.88 (exp database)
Log Kaw used: -4.112 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.992
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6160
Biowin2 (Non-Linear Model) : 0.9541
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8704 (weeks )
Biowin4 (Primary Survey Model) : 3.7502 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4817
Biowin6 (MITI Non-Linear Model): 0.4704
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2688
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): 3.61 Pa (0.0271 mm Hg)
Log Koa (Koawin est ): 5.992
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.3E-007
Octanol/air (Koa) model: 2.41E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3E-005
Mackay model : 6.64E-005
Octanol/air (Koa) model: 1.93E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 34.8020 E-12 cm3/molecule-sec
Half-Life = 0.307 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.688 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.82E-005 (Junge-Pankow, Mackay avg)
1.93E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 33.02 L/kg (MCI method)
Log Koc: 1.519 (MCI method)
Koc : 75.47 L/kg (Kow method)
Log Koc: 1.878 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec
Kb Half-Life at pH 8: 200.670 days
Kb Half-Life at pH 7: 5.494 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.907 (BCF = 8.08 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5135 days (HL = 0.03065 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.626 (BCF = 4.227)
Log BAF Arnot-Gobas method (upper trophic) = 0.626 (BAF = 4.227)
log Kow used: 1.88 (expkow database)
Volatilization from Water:
Henry LC: 1.89E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 382.1 hours (15.92 days)
Half-Life from Model Lake : 4272 hours (178 days)
Removal In Wastewater Treatment:
Total removal: 2.25 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.05 percent
Total to Air: 0.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.805 7.38 1000
Water 32.9 360 1000
Soil 66.2 720 1000
Sediment 0.105 3.24e+003 0
Persistence Time: 410 hr