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CAS Num: 000098-83-9
SMILES : c(C(=C)C)(cccc1)c1
CHEM : Benzene, (1-methylethenyl)-
MOL FOR: C9 H10
MOL WT : 118.18
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.44
Log Kow (Exper. database match) = 3.48
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 162.55 (Adapted Stein & Brown method)
Melting Pt (deg C): -45.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.95 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 259 (Mean VP of Antoine & Grain methods)
MP (exp database): -23.2 deg C
BP (exp database): 165.4 deg C
VP (exp database): 1.50E+00 mm Hg (2.00E+002 Pa) at 20 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 108.7
log Kow used: 3.48 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 116 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol (Exper. database match) = 89 mg/L (25 deg C)
Exper. Ref: LEWIS,PJ ET AL. (1978)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 86.644 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.33E-003 atm-m3/mole (4.39E+002 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 2.55E-03 atm-m3/mole (2.58E+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: 2.790E-003 atm-m3/mole (2.827E+002 Pa-m3/mole)
VP: 1.95 mm Hg (source: MPBPVP)
WS: 109 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.48 (exp database)
Log Kaw used: -0.982 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.462
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8194
Biowin2 (Non-Linear Model) : 0.9581
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9600 (weeks )
Biowin4 (Primary Survey Model) : 3.6821 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4144
Biowin6 (MITI Non-Linear Model): 0.4480
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3505
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.5056
BioHC Half-Life (days) : 3.2031
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 200 Pa (1.5 mm Hg)
Log Koa (Koawin est ): 4.462
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.5E-008
Octanol/air (Koa) model: 7.11E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.42E-007
Mackay model : 1.2E-006
Octanol/air (Koa) model: 5.69E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 53.3692 E-12 cm3/molecule-sec
Half-Life = 0.200 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.405 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec
Half-Life = 0.084 Days (at 7E11 mol/cm3)
Half-Life = 2.015 Hrs
Fraction sorbed to airborne particulates (phi):
8.71E-007 (Junge-Pankow, Mackay avg)
5.69E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 697.8 L/kg (MCI method)
Log Koc: 2.844 (MCI method)
Koc : 1047 L/kg (Kow method)
Log Koc: 3.020 (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 = 1.963 (BCF = 91.86 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0268 days (HL = 0.9401 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.816 (BCF = 65.46)
Log BAF Arnot-Gobas method (upper trophic) = 1.816 (BAF = 65.46)
log Kow used: 3.48 (expkow database)
Volatilization from Water:
Henry LC: 0.00255 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.359 hours
Half-Life from Model Lake : 106 hours (4.416 days)
Removal In Wastewater Treatment:
Total removal: 54.98 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 9.56 percent
Total to Air: 45.32 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.444 1.43 1000
Water 23.3 360 1000
Soil 75.7 720 1000
Sediment 0.605 3.24e+003 0
Persistence Time: 277 hr