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CAS Number: 9003-53-6
SMILES : C=Cc1ccccc1
CHEM :
MOL FOR: C8 H8
MOL WT : 104.15
------------------------------ 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) = 2.89
Log Kow (Exper. database match) = 2.95
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 146.65 (Adapted Stein & Brown method)
Melting Pt (deg C): -48.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.05 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 674 (Mean VP of Antoine & Grain methods)
MP (exp database): -31 deg C
BP (exp database): 145 deg C
VP (exp database): 6.40E+00 mm Hg (8.53E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 343.7
log Kow used: 2.95 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 310 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 160.01 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.76E-003 atm-m3/mole (2.80E+002 Pa-m3/mole)
Group Method: 2.81E-003 atm-m3/mole (2.85E+002 Pa-m3/mole)
Exper Database: 2.75E-03 atm-m3/mole (2.79E+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: 2.014E-003 atm-m3/mole (2.040E+002 Pa-m3/mole)
VP: 5.05 mm Hg (source: MPBPVP)
WS: 344 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.95 (exp database)
Log Kaw used: -0.949 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.899
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8261
Biowin2 (Non-Linear Model) : 0.9654
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9910 (weeks )
Biowin4 (Primary Survey Model) : 3.7024 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4619
Biowin6 (MITI Non-Linear Model): 0.5511
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3565
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.5958
BioHC Half-Life (days) : 3.9429
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 853 Pa (6.4 mm Hg)
Log Koa (Koawin est ): 3.899
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.52E-009
Octanol/air (Koa) model: 1.95E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.27E-007
Mackay model : 2.81E-007
Octanol/air (Koa) model: 1.56E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.1332 E-12 cm3/molecule-sec
Half-Life = 0.380 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.562 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
Fraction sorbed to airborne particulates (phi):
2.04E-007 (Junge-Pankow, Mackay avg)
1.56E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 446.1 L/kg (MCI method)
Log Koc: 2.649 (MCI method)
Koc : 363 L/kg (Kow method)
Log Koc: 2.560 (Kow method)
Experimental Log Koc: 2.96 (database)
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 = 1.613 (BCF = 41.06 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3000 days (HL = 0.5012 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.810 (BCF = 64.56)
Log BAF Arnot-Gobas method (upper trophic) = 1.810 (BAF = 64.56)
log Kow used: 2.95 (expkow database)
Volatilization from Water:
Henry LC: 0.00275 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.259 hours
Half-Life from Model Lake : 99.3 hours (4.138 days)
Removal In Wastewater Treatment:
Total removal: 54.06 percent
Total biodegradation: 0.07 percent
Total sludge adsorption: 3.67 percent
Total to Air: 50.32 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.25 3.28 1000
Water 27.5 360 1000
Soil 70.8 720 1000
Sediment 0.492 3.24e+003 0
Persistence Time: 235 hr