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CAS Number: 712-50-5
SMILES : O=C(c(cccc1)c1)C(CCCC2)C2
CHEM : Methanone, cyclohexylphenyl-
MOL FOR: C13 H16 O1
MOL WT : 188.27
------------------------------ 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) = 3.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 287.32 (Adapted Stein & Brown method)
Melting Pt (deg C): 50.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00202 (Modified Grain method)
VP (Pa, 25 deg C) : 0.269 (Modified Grain method)
MP (exp database): 55-57 deg C
Subcooled liquid VP: 0.00382 mm Hg (25 deg C, Mod-Grain method)
: 0.509 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 21.51
log Kow used: 3.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 132.56 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.78E-005 atm-m3/mole (1.81E+000 Pa-m3/mole)
Group Method: 1.09E-005 atm-m3/mole (1.11E+000 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.326E-005 atm-m3/mole (2.357E+000 Pa-m3/mole)
VP: 0.00202 mm Hg (source: MPBPVP)
WS: 21.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.94 (KowWin est)
Log Kaw used: -3.138 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.078
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7928
Biowin2 (Non-Linear Model) : 0.8431
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7826 (weeks )
Biowin4 (Primary Survey Model) : 3.5588 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4219
Biowin6 (MITI Non-Linear Model): 0.3960
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3754
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): 0.509 Pa (0.00382 mm Hg)
Log Koa (Koawin est ): 7.078
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.89E-006
Octanol/air (Koa) model: 2.94E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000213
Mackay model : 0.000471
Octanol/air (Koa) model: 0.000235
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.1787 E-12 cm3/molecule-sec
Half-Life = 0.623 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.472 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000342 (Junge-Pankow, Mackay avg)
0.000235 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1137 L/kg (MCI method)
Log Koc: 3.056 (MCI method)
Koc : 1995 L/kg (Kow method)
Log Koc: 3.300 (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 = 1.684 (BCF = 48.26 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1932 days (HL = 0.6409 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.321 (BCF = 209.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.321 (BAF = 209.6)
log Kow used: 3.94 (estimated)
Volatilization from Water:
Henry LC: 1.09E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 75.1 hours (3.129 days)
Half-Life from Model Lake : 934.3 hours (38.93 days)
Removal In Wastewater Treatment:
Total removal: 27.77 percent
Total biodegradation: 0.30 percent
Total sludge adsorption: 27.04 percent
Total to Air: 0.44 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.3 14.9 1000
Water 24 360 1000
Soil 73.8 720 1000
Sediment 0.948 3.24e+003 0
Persistence Time: 466 hr