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: 1203-68-5
SMILES : c1ccc(cc1)c2ccccc2C=O
CHEM :
MOL FOR: C13 H10 O1
MOL WT : 182.22
------------------------------ 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) = 3.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 324.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 73.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000185 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0247 (Modified Grain method)
Subcooled liquid VP: 0.000528 mm Hg (25 deg C, Mod-Grain method)
: 0.0703 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 57.95
log Kow used: 3.47 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 33.221 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.03E-006 atm-m3/mole (1.04E-001 Pa-m3/mole)
Group Method: 2.23E-006 atm-m3/mole (2.26E-001 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: 7.654E-007 atm-m3/mole (7.756E-002 Pa-m3/mole)
VP: 0.000185 mm Hg (source: MPBPVP)
WS: 58 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.47 (KowWin est)
Log Kaw used: -4.376 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.846
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0735
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8408 (weeks )
Biowin4 (Primary Survey Model) : 3.7864 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6554
Biowin6 (MITI Non-Linear Model): 0.7484
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3180
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): 0.0704 Pa (0.000528 mm Hg)
Log Koa (Koawin est ): 7.846
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.26E-005
Octanol/air (Koa) model: 1.72E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00154
Mackay model : 0.0034
Octanol/air (Koa) model: 0.00138
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.3808 E-12 cm3/molecule-sec
Half-Life = 0.500 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.003 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00247 (Junge-Pankow, Mackay avg)
0.00138 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 398 L/kg (MCI method)
Log Koc: 2.600 (MCI method)
Koc : 412.3 L/kg (Kow method)
Log Koc: 2.615 (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 = 1.959 (BCF = 91.05 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5722 days (HL = 3.734 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.420 (BCF = 262.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.421 (BAF = 263.4)
log Kow used: 3.47 (estimated)
Volatilization from Water:
Henry LC: 2.23E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 355.8 hours (14.82 days)
Half-Life from Model Lake : 3995 hours (166.4 days)
Removal In Wastewater Treatment:
Total removal: 12.47 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 12.18 percent
Total to Air: 0.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.05 12 1000
Water 25.2 360 1000
Soil 73.4 720 1000
Sediment 0.411 3.24e+003 0
Persistence Time: 465 hr