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CAS Number: 5159-44-4
SMILES : o1c(CCC=CC=C)ccc1C
CHEM :
MOL FOR: C11 H14 O1
MOL WT : 162.23
------------------------------ 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) = 4.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 220.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 8.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.13 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 17.3 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8.504
log Kow used: 4.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12.779 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.44E-002 atm-m3/mole (1.46E+003 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: 3.263E-003 atm-m3/mole (3.306E+002 Pa-m3/mole)
VP: 0.13 mm Hg (source: MPBPVP)
WS: 8.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.56 (KowWin est)
Log Kaw used: -0.230 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.790
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7797
Biowin2 (Non-Linear Model) : 0.8652
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6910 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4766 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3121
Biowin6 (MITI Non-Linear Model): 0.2381
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1900
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): 16.1 Pa (0.121 mm Hg)
Log Koa (Koawin est ): 4.790
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.86E-007
Octanol/air (Koa) model: 1.51E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.72E-006
Mackay model : 1.49E-005
Octanol/air (Koa) model: 1.21E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 236.2453 E-12 cm3/molecule-sec
Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.543 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.260000 E-17 cm3/molecule-sec
Half-Life = 0.218 Days (at 7E11 mol/cm3)
Half-Life = 5.229 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.08E-005 (Junge-Pankow, Mackay avg)
1.21E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4332 L/kg (MCI method)
Log Koc: 3.637 (MCI method)
Koc : 9062 L/kg (Kow method)
Log Koc: 3.957 (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 = 2.677 (BCF = 474.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0754 days (HL = 1.19 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.644 (BCF = 440.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.645 (BAF = 441.7)
log Kow used: 4.56 (estimated)
Volatilization from Water:
Henry LC: 0.0144 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.352 hours
Half-Life from Model Lake : 121.5 hours (5.064 days)
Removal In Wastewater Treatment:
Total removal: 90.09 percent
Total biodegradation: 0.22 percent
Total sludge adsorption: 40.98 percent
Total to Air: 48.89 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.206 0.9 1000
Water 17.5 900 1000
Soil 77.9 1.8e+003 1000
Sediment 4.37 8.1e+003 0
Persistence Time: 450 hr