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: 66051-14-7
SMILES : CC(=Cc1ccccc1)C=O
CHEM :
MOL FOR: C10 H10 O1
MOL WT : 146.19
------------------------------ 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) = 2.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 240.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 2.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.025 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.33 (Mean VP of Antoine & Grain methods)
BP (exp database): 251.6 deg C
VP (exp database): 1.50E-02 mm Hg (2.00E+000 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 752.8
log Kow used: 2.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1781 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.51E-006 atm-m3/mole (2.54E-001 Pa-m3/mole)
Group Method: 2.13E-006 atm-m3/mole (2.16E-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: 6.388E-006 atm-m3/mole (6.473E-001 Pa-m3/mole)
VP: 0.025 mm Hg (source: MPBPVP)
WS: 753 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.37 (KowWin est)
Log Kaw used: -3.989 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.359
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0907
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9204 (weeks )
Biowin4 (Primary Survey Model) : 3.8384 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7363
Biowin6 (MITI Non-Linear Model): 0.8452
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5466
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): 2 Pa (0.015 mm Hg)
Log Koa (Koawin est ): 6.359
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.5E-006
Octanol/air (Koa) model: 5.61E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.42E-005
Mackay model : 0.00012
Octanol/air (Koa) model: 4.49E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 48.3932 E-12 cm3/molecule-sec
Half-Life = 0.221 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.652 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.184000 E-17 cm3/molecule-sec
Half-Life = 0.525 Days (at 7E11 mol/cm3)
Half-Life = 12.593 Hrs
Fraction sorbed to airborne particulates (phi):
8.71E-005 (Junge-Pankow, Mackay avg)
4.49E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 59.08 L/kg (MCI method)
Log Koc: 1.771 (MCI method)
Koc : 101.6 L/kg (Kow method)
Log Koc: 2.007 (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 = 1.228 (BCF = 16.89 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2936 days (HL = 0.5086 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.346 (BCF = 22.21)
Log BAF Arnot-Gobas method (upper trophic) = 1.346 (BAF = 22.21)
log Kow used: 2.37 (estimated)
Volatilization from Water:
Henry LC: 2.13E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 333.6 hours (13.9 days)
Half-Life from Model Lake : 3740 hours (155.9 days)
Removal In Wastewater Treatment:
Total removal: 2.89 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.67 percent
Total to Air: 0.12 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.413 3.73 1000
Water 30.2 360 1000
Soil 69.3 720 1000
Sediment 0.128 3.24e+003 0
Persistence Time: 424 hr