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: 56578-35-9
SMILES : Cc1ccc(cc1)C=CC=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): 244.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 17.25 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0357 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.77 (Mean VP of Antoine & Grain methods)
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) = 1113.2 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 : 1.77E-006 atm-m3/mole (1.79E-001 Pa-m3/mole)
Group Method: 3.62E-007 atm-m3/mole (3.67E-002 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: 9.122E-006 atm-m3/mole (9.243E-001 Pa-m3/mole)
VP: 0.0357 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: -4.140 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.510
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0172
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8236 (weeks )
Biowin4 (Primary Survey Model) : 3.7649 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7753
Biowin6 (MITI Non-Linear Model): 0.8692
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0581
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): 4.61 Pa (0.0346 mm Hg)
Log Koa (Koawin est ): 6.510
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.5E-007
Octanol/air (Koa) model: 7.94E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.35E-005
Mackay model : 5.2E-005
Octanol/air (Koa) model: 6.35E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 40.9756 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 43.5596 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 3.132 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.947 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.168000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 0.336000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 6.821 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 3.411 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
3.78E-005 (Junge-Pankow, Mackay avg)
6.35E-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) = -0.0121 days (HL = 0.9725 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.375 (BCF = 23.73)
Log BAF Arnot-Gobas method (upper trophic) = 1.375 (BAF = 23.73)
log Kow used: 2.37 (estimated)
Volatilization from Water:
Henry LC: 3.62E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1957 hours (81.53 days)
Half-Life from Model Lake : 2.145E+004 hours (893.7 days)
Removal In Wastewater Treatment:
Total removal: 2.80 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.68 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.583 6.03 1000
Water 29.4 360 1000
Soil 69.9 720 1000
Sediment 0.125 3.24e+003 0
Persistence Time: 442 hr