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CAS Number: 8007-80-5
SMILES : C(=Cc1ccccc1)C=O
CHEM : Oils, cassia
MOL FOR: C9 H8 O1
MOL WT : 132.16
------------------------------ 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) = 1.82
Log Kow (Exper. database match) = 1.90
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 226.69 (Adapted Stein & Brown method)
Melting Pt (deg C): 0.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0337 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.49 (Mean VP of Antoine & Grain methods)
MP (exp database): -7.5 deg C
BP (exp database): 246 deg C
VP (exp database): 2.89E-02 mm Hg (3.85E+000 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2150
log Kow used: 1.90 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1420 mg/L (25 deg C)
Exper. Ref: VALVANI,SC ET AL. (1981)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3373.9 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.60E-006 atm-m3/mole (1.62E-001 Pa-m3/mole)
Group Method: 3.38E-007 atm-m3/mole (3.42E-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: 2.726E-006 atm-m3/mole (2.762E-001 Pa-m3/mole)
VP: 0.0337 mm Hg (source: MPBPVP)
WS: 2.15E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.90 (exp database)
Log Kaw used: -4.184 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.084
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0973
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9514 (weeks )
Biowin4 (Primary Survey Model) : 3.8586 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7838
Biowin6 (MITI Non-Linear Model): 0.8920
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5526
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): 3.85 Pa (0.0289 mm Hg)
Log Koa (Koawin est ): 6.084
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.79E-007
Octanol/air (Koa) model: 2.98E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.81E-005
Mackay model : 6.23E-005
Octanol/air (Koa) model: 2.38E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 37.8872 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 40.4712 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 3.388 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 3.171 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):
4.52E-005 (Junge-Pankow, Mackay avg)
2.38E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 36.82 L/kg (MCI method)
Log Koc: 1.566 (MCI method)
Koc : 55.82 L/kg (Kow method)
Log Koc: 1.747 (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 = 0.921 (BCF = 8.33 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5469 days (HL = 0.2839 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.915 (BCF = 8.229)
Log BAF Arnot-Gobas method (upper trophic) = 0.915 (BAF = 8.229)
log Kow used: 1.90 (expkow database)
Volatilization from Water:
Henry LC: 3.38E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1993 hours (83.02 days)
Half-Life from Model Lake : 2.183E+004 hours (909.7 days)
Removal In Wastewater Treatment:
Total removal: 2.18 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.07 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 0.527 5.13 1000
Water 31.8 360 1000
Soil 67.6 720 1000
Sediment 0.107 3.24e+003 0
Persistence Time: 426 hr