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CAS Number: 59417-62-8
SMILES : Cc1cc(c(o1)C=C)C
CHEM :
MOL FOR: C8 H10 O1
MOL WT : 122.17
------------------------------ 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) = 3.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 152.44 (Adapted Stein & Brown method)
Melting Pt (deg C): -19.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.58 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 477 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 133.3
log Kow used: 3.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 182.47 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.36E-003 atm-m3/mole (3.40E+002 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: 4.317E-003 atm-m3/mole (4.374E+002 Pa-m3/mole)
VP: 3.58 mm Hg (source: MPBPVP)
WS: 133 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.36 (KowWin est)
Log Kaw used: -0.862 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.222
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7987
Biowin2 (Non-Linear Model) : 0.9189
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7795 (weeks )
Biowin4 (Primary Survey Model) : 3.5344 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4584
Biowin6 (MITI Non-Linear Model): 0.4549
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2235
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 436 Pa (3.27 mm Hg)
Log Koa (Koawin est ): 4.222
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.88E-009
Octanol/air (Koa) model: 4.09E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.49E-007
Mackay model : 5.5E-007
Octanol/air (Koa) model: 3.27E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 226.5720 E-12 cm3/molecule-sec
Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.566 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
3.99E-007 (Junge-Pankow, Mackay avg)
3.27E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 643 L/kg (MCI method)
Log Koc: 2.808 (MCI method)
Koc : 823.7 L/kg (Kow method)
Log Koc: 2.916 (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 = 1.883 (BCF = 76.47 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4303 days (HL = 0.3713 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.975 (BCF = 94.43)
Log BAF Arnot-Gobas method (upper trophic) = 1.975 (BAF = 94.43)
log Kow used: 3.36 (estimated)
Volatilization from Water:
Henry LC: 0.00336 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.32 hours
Half-Life from Model Lake : 107.1 hours (4.462 days)
Removal In Wastewater Treatment:
Total removal: 60.06 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 7.34 percent
Total to Air: 52.63 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.384 1.04 1000
Water 25.9 360 1000
Soil 73.1 720 1000
Sediment 0.629 3.24e+003 0
Persistence Time: 247 hr