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 Number: 23512-46-1
SMILES : C1CCN(CC1)C(=O)C=CCCc2cc3c(cc2)OCO3
CHEM :
MOL FOR: C17 H21 N1 O3
MOL WT : 287.36
------------------------------ 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) = 3.90
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 415.70 (Adapted Stein & Brown method)
Melting Pt (deg C): 155.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.61E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 2.15E-005 (Modified Grain method)
Subcooled liquid VP: 3.44E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000459 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.738
log Kow used: 3.90 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.6133 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Acrylamides
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.73E-012 atm-m3/mole (5.80E-007 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: 9.035E-009 atm-m3/mole (9.154E-004 Pa-m3/mole)
VP: 1.61E-007 mm Hg (source: MPBPVP)
WS: 6.74 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.90 (KowWin est)
Log Kaw used: -9.630 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.530
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1394
Biowin2 (Non-Linear Model) : 0.9988
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3188 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7243 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5234
Biowin6 (MITI Non-Linear Model): 0.4757
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6250
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): 0.000459 Pa (3.44E-006 mm Hg)
Log Koa (Koawin est ): 13.530
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00654
Octanol/air (Koa) model: 8.32
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.191
Mackay model : 0.344
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 99.1060 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 101.7660 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.295 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.261 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.267 (Junge-Pankow, Mackay avg)
0.998 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1485 L/kg (MCI method)
Log Koc: 3.172 (MCI method)
Koc : 1402 L/kg (Kow method)
Log Koc: 3.147 (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 = 2.243 (BCF = 174.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2982 days (HL = 0.5032 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.231 (BCF = 170.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.231 (BAF = 170.2)
log Kow used: 3.90 (estimated)
Volatilization from Water:
Henry LC: 5.73E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.732E+008 hours (7.217E+006 days)
Half-Life from Model Lake : 1.89E+009 hours (7.873E+007 days)
Removal In Wastewater Treatment:
Total removal: 25.72 percent
Total biodegradation: 0.29 percent
Total sludge adsorption: 25.43 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 5.46e-005 2.46 1000
Water 11.5 900 1000
Soil 87.5 1.8e+003 1000
Sediment 0.959 8.1e+003 0
Persistence Time: 1.84e+003 hr