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CAS Number: 36884-75-0
SMILES : c1ccc(cc1)C=CCCC=O
CHEM :
MOL FOR: C11 H12 O1
MOL WT : 160.22
------------------------------ 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) = 2.80
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 262.20 (Adapted Stein & Brown method)
Melting Pt (deg C): 21.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0141 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.88 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 277.3
log Kow used: 2.80 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 344.9 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.30E-006 atm-m3/mole (5.37E-001 Pa-m3/mole)
Group Method: 9.30E-007 atm-m3/mole (9.42E-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: 1.072E-005 atm-m3/mole (1.086E+000 Pa-m3/mole)
VP: 0.0141 mm Hg (source: MPBPVP)
WS: 277 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.80 (KowWin est)
Log Kaw used: -3.664 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.464
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0840
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8894 (weeks )
Biowin4 (Primary Survey Model) : 3.8181 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7992
Biowin6 (MITI Non-Linear Model): 0.8967
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6046
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): 1.89 Pa (0.0142 mm Hg)
Log Koa (Koawin est ): 6.464
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.58E-006
Octanol/air (Koa) model: 7.14E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.72E-005
Mackay model : 0.000127
Octanol/air (Koa) model: 5.72E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 83.4973 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 91.0973 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.537 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.409 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
9.2E-005 (Junge-Pankow, Mackay avg)
5.72E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 122.3 L/kg (MCI method)
Log Koc: 2.087 (MCI method)
Koc : 175.6 L/kg (Kow method)
Log Koc: 2.245 (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 = 1.515 (BCF = 32.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2938 days (HL = 0.5084 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.703 (BCF = 50.48)
Log BAF Arnot-Gobas method (upper trophic) = 1.703 (BAF = 50.48)
log Kow used: 2.80 (estimated)
Volatilization from Water:
Henry LC: 9.3E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 798.2 hours (33.26 days)
Half-Life from Model Lake : 8813 hours (367.2 days)
Removal In Wastewater Treatment:
Total removal: 4.36 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.19 percent
Total to Air: 0.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.187 1.74 1000
Water 27.7 360 1000
Soil 72 720 1000
Sediment 0.185 3.24e+003 0
Persistence Time: 442 hr