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CAS Number: 30505-92-1
SMILES : C1CCN(CC1)C(=O)CCCCC=Cc2cc3c(cc2)OCO3
CHEM :
MOL FOR: C19 H25 N1 O3
MOL WT : 315.42
------------------------------ 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) = 4.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 438.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 170.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.9E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 3.87E-006 (Modified Grain method)
Subcooled liquid VP: 9.25E-007 mm Hg (25 deg C, Mod-Grain method)
: 0.000123 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.6698
log Kow used: 4.89 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.427 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.89E-012 atm-m3/mole (9.01E-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: 1.797E-008 atm-m3/mole (1.821E-003 Pa-m3/mole)
VP: 2.9E-008 mm Hg (source: MPBPVP)
WS: 0.67 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.89 (KowWin est)
Log Kaw used: -9.440 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.330
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0714
Biowin2 (Non-Linear Model) : 0.9967
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3317 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7523 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6439
Biowin6 (MITI Non-Linear Model): 0.6238
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4252
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): 0.000123 Pa (9.25E-007 mm Hg)
Log Koa (Koawin est ): 14.330
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0243
Octanol/air (Koa) model: 52.5
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.468
Mackay model : 0.661
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 112.6392 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 120.2392 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.139 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.067 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.564 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4931 L/kg (MCI method)
Log Koc: 3.693 (MCI method)
Koc : 4947 L/kg (Kow method)
Log Koc: 3.694 (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 = 2.891 (BCF = 777.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1627 days (HL = 1.454 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.748 (BCF = 559.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.752 (BAF = 564.4)
log Kow used: 4.89 (estimated)
Volatilization from Water:
Henry LC: 8.89E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.17E+008 hours (4.874E+006 days)
Half-Life from Model Lake : 1.276E+009 hours (5.317E+007 days)
Removal In Wastewater Treatment:
Total removal: 73.92 percent
Total biodegradation: 0.65 percent
Total sludge adsorption: 73.26 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 0.000136 1.46 1000
Water 10.8 900 1000
Soil 86.1 1.8e+003 1000
Sediment 3.08 8.1e+003 0
Persistence Time: 1.9e+003 hr