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CAS Number: 39190-06-2
SMILES : n1c(C)cc(C2=C(C)CCCC2(C)C)o1
CHEM :
MOL FOR: C13 H19 N1 O1
MOL WT : 205.30
------------------------------ 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) = 4.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 274.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 75.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00246 (Modified Grain method)
VP (Pa, 25 deg C) : 0.328 (Modified Grain method)
Subcooled liquid VP: 0.00735 mm Hg (25 deg C, Mod-Grain method)
: 0.979 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.624
log Kow used: 4.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 28.508 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.69E-004 atm-m3/mole (1.71E+001 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: 2.532E-004 atm-m3/mole (2.566E+001 Pa-m3/mole)
VP: 0.00246 mm Hg (source: MPBPVP)
WS: 2.62 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.91 (KowWin est)
Log Kaw used: -2.161 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.071
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5205
Biowin2 (Non-Linear Model) : 0.2587
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4585 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3296 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2791
Biowin6 (MITI Non-Linear Model): 0.1410
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5641
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): 0.98 Pa (0.00735 mm Hg)
Log Koa (Koawin est ): 7.071
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.06E-006
Octanol/air (Koa) model: 2.89E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000111
Mackay model : 0.000245
Octanol/air (Koa) model: 0.000231
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 136.9162 E-12 cm3/molecule-sec
Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.937 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 18.599 Min
Fraction sorbed to airborne particulates (phi):
0.000178 (Junge-Pankow, Mackay avg)
0.000231 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.784E+004 L/kg (MCI method)
Log Koc: 4.251 (MCI method)
Koc : 1.824E+004 L/kg (Kow method)
Log Koc: 4.261 (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 = 2.908 (BCF = 808.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5290 days (HL = 3.381 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.070 (BCF = 1175)
Log BAF Arnot-Gobas method (upper trophic) = 3.089 (BAF = 1228)
log Kow used: 4.91 (estimated)
Volatilization from Water:
Henry LC: 0.000169 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.426 hours
Half-Life from Model Lake : 190.2 hours (7.927 days)
Removal In Wastewater Treatment:
Total removal: 75.41 percent
Total biodegradation: 0.64 percent
Total sludge adsorption: 73.09 percent
Total to Air: 1.67 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0157 0.266 1000
Water 10.6 900 1000
Soil 78.5 1.8e+003 1000
Sediment 10.9 8.1e+003 0
Persistence Time: 1.1e+003 hr