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CAS Num: 094201-73-7
SMILES : O1C(c2ccccc2)CC(C)CC1
CHEM :
MOL FOR: C12 H16 O1
MOL WT : 176.26
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 255.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 21.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0207 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.76 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 61.27
log Kow used: 3.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 151.31 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.20E-005 atm-m3/mole (1.22E+000 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: 7.835E-005 atm-m3/mole (7.939E+000 Pa-m3/mole)
VP: 0.0207 mm Hg (source: MPBPVP)
WS: 61.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.48 (KowWin est)
Log Kaw used: -3.309 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.789
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4444
Biowin2 (Non-Linear Model) : 0.2452
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8230 (weeks )
Biowin4 (Primary Survey Model) : 3.5886 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2926
Biowin6 (MITI Non-Linear Model): 0.2302
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0472
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): 2.73 Pa (0.0205 mm Hg)
Log Koa (Koawin est ): 6.789
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.1E-006
Octanol/air (Koa) model: 1.51E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.96E-005
Mackay model : 8.78E-005
Octanol/air (Koa) model: 0.000121
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 34.7258 E-12 cm3/molecule-sec
Half-Life = 0.308 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.696 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.37E-005 (Junge-Pankow, Mackay avg)
0.000121 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1106 L/kg (MCI method)
Log Koc: 3.044 (MCI method)
Koc : 574.6 L/kg (Kow method)
Log Koc: 2.759 (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 v3.00):
Log BCF from regression-based method = 1.963 (BCF = 91.83 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5583 days (HL = 0.2765 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.930 (BCF = 85.17)
Log BAF Arnot-Gobas method (upper trophic) = 1.930 (BAF = 85.17)
log Kow used: 3.48 (estimated)
Volatilization from Water:
Henry LC: 1.2E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 66.13 hours (2.755 days)
Half-Life from Model Lake : 832.7 hours (34.7 days)
Removal In Wastewater Treatment:
Total removal: 13.13 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 12.36 percent
Total to Air: 0.59 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.722 7.39 1000
Water 24.1 360 1000
Soil 74.3 720 1000
Sediment 0.928 3.24e+003 0
Persistence Time: 461 hr