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CAS Number: 767-99-7
SMILES : c(ccc1C(=CC)C)cc1
CHEM : BENZENE, (1-METHYL-1-PROPENYL)-, (Z)-
MOL FOR: C10 H12
MOL WT : 132.21
------------------------------ 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) = 3.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 191.48 (Adapted Stein & Brown method)
Melting Pt (deg C): -32.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.47 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 62.6 (Mean VP of Antoine & Grain methods)
MP (exp database): -23.5 deg C
BP (exp database): 194.7 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 46
log Kow used: 3.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 60.18 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.79E-003 atm-m3/mole (6.88E+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: 1.777E-003 atm-m3/mole (1.801E+002 Pa-m3/mole)
VP: 0.47 mm Hg (source: MPBPVP)
WS: 46 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.85 (KowWin est)
Log Kaw used: -0.557 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.407
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8127
Biowin2 (Non-Linear Model) : 0.9493
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9290 (weeks )
Biowin4 (Primary Survey Model) : 3.6619 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3669
Biowin6 (MITI Non-Linear Model): 0.3491
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3444
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.4153
BioHC Half-Life (days) : 2.6021
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 57.1 Pa (0.428 mm Hg)
Log Koa (Koawin est ): 4.407
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.26E-008
Octanol/air (Koa) model: 6.27E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.9E-006
Mackay model : 4.21E-006
Octanol/air (Koa) model: 5.01E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 89.0052 E-12 cm3/molecule-sec
Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.442 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 18.599 Min
Fraction sorbed to airborne particulates (phi):
3.05E-006 (Junge-Pankow, Mackay avg)
5.01E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1331 L/kg (MCI method)
Log Koc: 3.124 (MCI method)
Koc : 2193 L/kg (Kow method)
Log Koc: 3.341 (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 = 2.210 (BCF = 162.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1987 days (HL = 1.58 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.548 (BCF = 352.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.548 (BAF = 353.3)
log Kow used: 3.85 (estimated)
Volatilization from Water:
Henry LC: 0.00679 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.272 hours
Half-Life from Model Lake : 110.3 hours (4.596 days)
Removal In Wastewater Treatment:
Total removal: 76.59 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 16.37 percent
Total to Air: 60.10 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.104 0.28 1000
Water 25.3 360 1000
Soil 73.5 720 1000
Sediment 1.15 3.24e+003 0
Persistence Time: 248 hr