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CAS Number: 39514-19-7
SMILES : N1(Cc2ccccc2)CC(=O)C(C(=O)OCC)CC1
CHEM :
MOL FOR: C15 H19 N1 O3
MOL WT : 261.32
------------------------------ 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) = 1.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 368.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 126.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.61E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000614 (Modified Grain method)
Subcooled liquid VP: 4.77E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00635 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6322
log Kow used: 1.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13413 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.32E-011 atm-m3/mole (7.42E-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: 2.507E-010 atm-m3/mole (2.541E-005 Pa-m3/mole)
VP: 4.61E-006 mm Hg (source: MPBPVP)
WS: 6.32E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.78 (KowWin est)
Log Kaw used: -8.524 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.304
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7270
Biowin2 (Non-Linear Model) : 0.9242
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5066 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3943 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4182
Biowin6 (MITI Non-Linear Model): 0.2548
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0993
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): 0.00636 Pa (4.77E-005 mm Hg)
Log Koa (Koawin est ): 10.304
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000472
Octanol/air (Koa) model: 0.00494
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0168
Mackay model : 0.0364
Octanol/air (Koa) model: 0.283
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 103.4268 E-12 cm3/molecule-sec
Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.241 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0266 (Junge-Pankow, Mackay avg)
0.283 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 215.3 L/kg (MCI method)
Log Koc: 2.333 (MCI method)
Koc : 94.26 L/kg (Kow method)
Log Koc: 1.974 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.747E-003 L/mol-sec
Kb Half-Life at pH 8: 12.575 years
Kb Half-Life at pH 7: 125.745 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.840 (BCF = 6.914 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.8493 days (HL = 0.001415 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.265 (BCF = 1.84)
Log BAF Arnot-Gobas method (upper trophic) = 0.265 (BAF = 1.84)
log Kow used: 1.78 (estimated)
Volatilization from Water:
Henry LC: 7.32E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.293E+007 hours (5.387E+005 days)
Half-Life from Model Lake : 1.411E+008 hours (5.877E+006 days)
Removal In Wastewater Treatment:
Total removal: 2.09 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.99 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 0.000589 2.48 1000
Water 14.3 900 1000
Soil 85.5 1.8e+003 1000
Sediment 0.179 8.1e+003 0
Persistence Time: 1.71e+003 hr