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CAS Number: 13910-23-1
SMILES : O=CC=CCc1ccccc1
CHEM :
MOL FOR: C10 H10 O1
MOL WT : 146.19
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 2.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 244.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 10.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0357 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.76 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 840.8
log Kow used: 2.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1083.7 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 : 4.53E-006 atm-m3/mole (4.59E-001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 8.167E-006 atm-m3/mole (8.276E-001 Pa-m3/mole)
VP: 0.0357 mm Hg (source: MPBPVP)
WS: 841 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.31 (KowWin est)
Log Kaw used: -3.732 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.042
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1453
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8456 (weeks )
Biowin4 (Primary Survey Model) : 3.7698 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6864
Biowin6 (MITI Non-Linear Model): 0.8295
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4308
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): 4.6 Pa (0.0345 mm Hg)
Log Koa (Koawin est ): 6.042
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.52E-007
Octanol/air (Koa) model: 2.7E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.36E-005
Mackay model : 5.22E-005
Octanol/air (Koa) model: 2.16E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 41.8331 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 44.4171 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 3.068 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.890 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.091000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 0.182000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 12.593 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 6.297 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
3.79E-005 (Junge-Pankow, Mackay avg)
2.16E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 67.1 L/kg (MCI method)
Log Koc: 1.827 (MCI method)
Koc : 94.09 L/kg (Kow method)
Log Koc: 1.974 (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 = 1.191 (BCF = 15.51 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6156 days (HL = 0.2423 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.243 (BCF = 17.48)
Log BAF Arnot-Gobas method (upper trophic) = 1.243 (BAF = 17.48)
log Kow used: 2.31 (estimated)
Volatilization from Water:
Henry LC: 4.53E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 157.5 hours (6.563 days)
Half-Life from Model Lake : 1820 hours (75.82 days)
Removal In Wastewater Treatment:
Total removal: 2.91 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.55 percent
Total to Air: 0.25 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.65 6.01 1000
Water 29.5 360 1000
Soil 69.7 720 1000
Sediment 0.135 3.24e+003 0
Persistence Time: 426 hr