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CAS Number: 60555-57-9
SMILES : O=C(OCc(cccc1)c1)C(NC(=O)C2)C2
CHEM :
MOL FOR: C12 H13 N1 O3
MOL WT : 219.24
------------------------------ 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) = 1.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 390.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 144.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.56E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000114 (Modified Grain method)
Subcooled liquid VP: 1.41E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00188 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2408
log Kow used: 1.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12957 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.51E-011 atm-m3/mole (5.59E-006 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: 1.025E-010 atm-m3/mole (1.039E-005 Pa-m3/mole)
VP: 8.56E-007 mm Hg (source: MPBPVP)
WS: 2.41E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.36 (KowWin est)
Log Kaw used: -8.647 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.007
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1556
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8227 (weeks )
Biowin4 (Primary Survey Model) : 3.9707 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5676
Biowin6 (MITI Non-Linear Model): 0.5862
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0268
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): 0.00188 Pa (1.41E-005 mm Hg)
Log Koa (Koawin est ): 10.007
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0016
Octanol/air (Koa) model: 0.00249
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0545
Mackay model : 0.113
Octanol/air (Koa) model: 0.166
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.1994 E-12 cm3/molecule-sec
Half-Life = 0.622 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.463 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0839 (Junge-Pankow, Mackay avg)
0.166 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 127.2 L/kg (MCI method)
Log Koc: 2.105 (MCI method)
Koc : 38.56 L/kg (Kow method)
Log Koc: 1.586 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.849E-003 L/mol-sec
Kb Half-Life at pH 8: 3.755 years
Kb Half-Life at pH 7: 37.548 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.563 (BCF = 3.653 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.8683 days (HL = 0.001354 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.128 (BCF = 1.342)
Log BAF Arnot-Gobas method (upper trophic) = 0.128 (BAF = 1.342)
log Kow used: 1.36 (estimated)
Volatilization from Water:
Henry LC: 5.51E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.573E+007 hours (6.556E+005 days)
Half-Life from Model Lake : 1.716E+008 hours (7.152E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.94 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.85 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 0.00107 14.9 1000
Water 18.7 360 1000
Soil 81.1 720 1000
Sediment 0.129 3.24e+003 0
Persistence Time: 752 hr