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CAS Number: 27495-36-9
SMILES : CC(C)(C(CC1=C(c2ccccc2N(C1(=O))C)OC)O)O
CHEM :
MOL FOR: C16 H21 N1 O4
MOL WT : 291.35
------------------------------ 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) = 0.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 447.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 188.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.3E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 7.06E-009 (Modified Grain method)
Subcooled liquid VP: 2.69E-009 mm Hg (25 deg C, Mod-Grain method)
: 3.59E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8578
log Kow used: 0.24 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.759e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ethers
Acrylamides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.20E-015 atm-m3/mole (8.30E-010 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: 2.369E-015 atm-m3/mole (2.400E-010 Pa-m3/mole)
VP: 5.3E-011 mm Hg (source: MPBPVP)
WS: 8.58E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.24 (KowWin est)
Log Kaw used: -12.475 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.715
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4464
Biowin2 (Non-Linear Model) : 0.0778
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4403 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5991 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2355
Biowin6 (MITI Non-Linear Model): 0.0565
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0304
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): 3.59E-007 Pa (2.69E-009 mm Hg)
Log Koa (Koawin est ): 12.715
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.36
Octanol/air (Koa) model: 1.27
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.997
Mackay model : 0.999
Octanol/air (Koa) model: 0.99
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 97.3096 E-12 cm3/molecule-sec
Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.319 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 68.250000 E-17 cm3/molecule-sec
Half-Life = 0.017 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Min
Fraction sorbed to airborne particulates (phi):
0.998 (Junge-Pankow, Mackay avg)
0.99 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 1.251 L/kg (Kow method)
Log Koc: 0.097 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2398 days (HL = 0.05757 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.010 (BCF = 1.022)
Log BAF Arnot-Gobas method (upper trophic) = 0.010 (BAF = 1.022)
log Kow used: 0.24 (estimated)
Volatilization from Water:
Henry LC: 8.2E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.219E+011 hours (5.078E+009 days)
Half-Life from Model Lake : 1.33E+012 hours (5.54E+010 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 4.03e-005 0.35 1000
Water 35 900 1000
Soil 64.9 1.8e+003 1000
Sediment 0.0836 8.1e+003 0
Persistence Time: 1.15e+003 hr