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CAS Number: 30505-89-6
SMILES : C1CCN(CC1)C(=O)CCCCCCC=Cc2cc3c(cc2)OCO3
CHEM :
MOL FOR: C21 H29 N1 O3
MOL WT : 343.47
------------------------------ 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) = 5.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 462.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 185.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.12E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 6.83E-007 (Modified Grain method)
Subcooled liquid VP: 2.45E-007 mm Hg (25 deg C, Mod-Grain method)
: 3.27E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.06605
log Kow used: 5.87 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.039209 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.57E-011 atm-m3/mole (1.59E-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: 3.503E-008 atm-m3/mole (3.550E-003 Pa-m3/mole)
VP: 5.12E-009 mm Hg (source: MPBPVP)
WS: 0.066 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.87 (KowWin est)
Log Kaw used: -9.193 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.063
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0580
Biowin2 (Non-Linear Model) : 0.9951
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2697 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7119 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6593
Biowin6 (MITI Non-Linear Model): 0.6353
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3732
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): 3.27E-005 Pa (2.45E-007 mm Hg)
Log Koa (Koawin est ): 15.063
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0918
Octanol/air (Koa) model: 284
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.768
Mackay model : 0.88
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 115.4652 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 123.0652 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.112 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.043 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):
0.824 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.638E+004 L/kg (MCI method)
Log Koc: 4.214 (MCI method)
Koc : 1.724E+004 L/kg (Kow method)
Log Koc: 4.236 (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 = 3.539 (BCF = 3459 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4410 days (HL = 2.761 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.987 (BCF = 971.2)
Log BAF Arnot-Gobas method (upper trophic) = 3.093 (BAF = 1239)
log Kow used: 5.87 (estimated)
Volatilization from Water:
Henry LC: 1.57E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.911E+007 hours (2.88E+006 days)
Half-Life from Model Lake : 7.54E+008 hours (3.141E+007 days)
Removal In Wastewater Treatment:
Total removal: 91.51 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 90.75 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 0.000578 1.43 1000
Water 9.81 900 1000
Soil 81.2 1.8e+003 1000
Sediment 8.96 8.1e+003 0
Persistence Time: 2.01e+003 hr