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: 37062-71-8
SMILES : CCCCCCOc1cccc(c1)C(=O)C
CHEM : 1-(3-hexoxyphenyl)ethanone
MOL FOR: C14 H20 O2
MOL WT : 220.31
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 4.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 310.78 (Adapted Stein & Brown method)
Melting Pt (deg C): 76.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000355 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0474 (Modified Grain method)
Subcooled liquid VP: 0.0011 mm Hg (25 deg C, Mod-Grain method)
: 0.146 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8.706
log Kow used: 4.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10.955 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.39E-006 atm-m3/mole (2.42E-001 Pa-m3/mole)
Group Method: 4.77E-005 atm-m3/mole (4.83E+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: 1.182E-005 atm-m3/mole (1.198E+000 Pa-m3/mole)
VP: 0.000355 mm Hg (source: MPBPVP)
WS: 8.71 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.21 (KowWin est)
Log Kaw used: -4.010 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.220
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8898
Biowin2 (Non-Linear Model) : 0.9712
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9300 (weeks )
Biowin4 (Primary Survey Model) : 3.8538 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6504
Biowin6 (MITI Non-Linear Model): 0.7288
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1064
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): 0.147 Pa (0.0011 mm Hg)
Log Koa (Koawin est ): 8.220
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.05E-005
Octanol/air (Koa) model: 4.07E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000738
Mackay model : 0.00163
Octanol/air (Koa) model: 0.00325
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 24.3369 E-12 cm3/molecule-sec
Half-Life = 0.439 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.274 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00119 (Junge-Pankow, Mackay avg)
0.00325 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 667.8 L/kg (MCI method)
Log Koc: 2.825 (MCI method)
Koc : 3201 L/kg (Kow method)
Log Koc: 3.505 (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 = 1.860 (BCF = 72.39 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2255 days (HL = 1.681 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.697 (BCF = 497.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.698 (BAF = 498.9)
log Kow used: 4.21 (estimated)
Volatilization from Water:
Henry LC: 4.77E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 19.73 hours
Half-Life from Model Lake : 339.7 hours (14.16 days)
Removal In Wastewater Treatment:
Total removal: 41.58 percent
Total biodegradation: 0.40 percent
Total sludge adsorption: 39.72 percent
Total to Air: 1.46 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.12 10.5 1000
Water 22.9 360 1000
Soil 75.4 720 1000
Sediment 0.572 3.24e+003 0
Persistence Time: 446 hr