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CAS Number: 8002-56-0
SMILES : O=C(N3CCCCC3)C=CC=Cc1ccc(OCO2)c2c1
CHEM : Resins, oleo-, black pepper
MOL FOR: C17 H19 N1 O3
MOL WT : 285.35
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 419.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 155.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.81E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000375 (Modified Grain method)
MP (exp database): < 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 10.56
log Kow used: 3.69 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 40 mg/L (18 deg C)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10.134 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.93E-012 atm-m3/mole (1.95E-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: 9.991E-008 atm-m3/mole (1.012E-002 Pa-m3/mole)
VP: 2.81E-006 mm Hg (source: MPBPVP)
WS: 10.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.69 (KowWin est)
Log Kaw used: -10.103 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.793
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0857
Biowin2 (Non-Linear Model) : 0.9979
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3981 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7957 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5481
Biowin6 (MITI Non-Linear Model): 0.4287
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6762
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): 0.000375 Pa (2.81E-006 mm Hg)
Log Koa (Koawin est ): 13.793
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00801
Octanol/air (Koa) model: 15.2
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.224
Mackay model : 0.39
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 98.0353 E-12 cm3/molecule-sec
Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.309 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 9.720000 E-17 cm3/molecule-sec
Half-Life = 0.118 Days (at 7E11 mol/cm3)
Half-Life = 2.830 Hrs
Fraction sorbed to airborne particulates (phi):
0.307 (Junge-Pankow, Mackay avg)
0.999 (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 : 1073 L/kg (Kow method)
Log Koc: 3.031 (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 = 2.101 (BCF = 126.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0272 days (HL = 0.9393 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.350 (BCF = 223.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.350 (BAF = 223.8)
log Kow used: 3.69 (estimated)
Volatilization from Water:
Henry LC: 1.93E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.124E+008 hours (2.135E+007 days)
Half-Life from Model Lake : 5.59E+009 hours (2.329E+008 days)
Removal In Wastewater Treatment:
Total removal: 18.13 percent
Total biodegradation: 0.22 percent
Total sludge adsorption: 17.90 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 1.45e-005 1.36 1000
Water 11.5 900 1000
Soil 87.5 1.8e+003 1000
Sediment 0.959 8.1e+003 0
Persistence Time: 1.85e+003 hr