This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 942-92-7
SMILES : O=C(c(cccc1)c1)CCCCC
CHEM : 1-Hexanone, 1-phenyl-
MOL FOR: C12 H16 O1
MOL WT : 176.26
------------------------------ 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) = 3.64
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 264.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 34.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0118 (Modified Grain method)
VP (Pa, 25 deg C) : 1.57 (Modified Grain method)
MP (exp database): 27 deg C
BP (exp database): 265 deg C
Subcooled liquid VP: 0.0123 mm Hg (25 deg C, Mod-Grain method)
: 1.63 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 44.89
log Kow used: 3.64 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 64.14 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.05E-005 atm-m3/mole (3.09E+000 Pa-m3/mole)
Group Method: 4.35E-005 atm-m3/mole (4.41E+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: 6.096E-005 atm-m3/mole (6.177E+000 Pa-m3/mole)
VP: 0.0118 mm Hg (source: MPBPVP)
WS: 44.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.64 (KowWin est)
Log Kaw used: -2.904 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.544
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9070
Biowin2 (Non-Linear Model) : 0.9758
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1075 (weeks )
Biowin4 (Primary Survey Model) : 3.8452 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5447
Biowin6 (MITI Non-Linear Model): 0.6477
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1081
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.64 Pa (0.0123 mm Hg)
Log Koa (Koawin est ): 6.544
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.83E-006
Octanol/air (Koa) model: 8.59E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.61E-005
Mackay model : 0.000146
Octanol/air (Koa) model: 6.87E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.8486 E-12 cm3/molecule-sec
Half-Life = 1.086 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.032 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000106 (Junge-Pankow, Mackay avg)
6.87E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 598.6 L/kg (MCI method)
Log Koc: 2.777 (MCI method)
Koc : 1362 L/kg (Kow method)
Log Koc: 3.134 (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 = 1.482 (BCF = 30.36 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3741 days (HL = 0.4226 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.108 (BCF = 128.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.108 (BAF = 128.4)
log Kow used: 3.64 (estimated)
Volatilization from Water:
Henry LC: 4.35E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 19.22 hours
Half-Life from Model Lake : 321 hours (13.38 days)
Removal In Wastewater Treatment:
Total removal: 18.39 percent
Total biodegradation: 0.21 percent
Total sludge adsorption: 16.25 percent
Total to Air: 1.93 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.25 26.1 1000
Water 23 360 1000
Soil 74.3 720 1000
Sediment 0.524 3.24e+003 0
Persistence Time: 452 hr