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CAS Num: 001195-32-0
SMILES : c(ccc(C(=C)C)c1)(c1)C
CHEM : Benzene, 1-methyl-4-(1-methylethenyl)-
MOL FOR: C10 H12
MOL WT : 132.21
------------------------------ 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) = 3.99
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 183.63 (Adapted Stein & Brown method)
Melting Pt (deg C): -26.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.746 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 99.4 (Mean VP of Antoine & Grain methods)
MP (exp database): -20 deg C
BP (exp database): 185.3 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 35.29
log Kow used: 3.99 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 28.913 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.78E-003 atm-m3/mole (4.84E+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: 3.677E-003 atm-m3/mole (3.726E+002 Pa-m3/mole)
VP: 0.746 mm Hg (source: MPBPVP)
WS: 35.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.99 (KowWin est)
Log Kaw used: -0.709 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.699
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7393
Biowin2 (Non-Linear Model) : 0.8466
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8322 (weeks )
Biowin4 (Primary Survey Model) : 3.5885 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4059
Biowin6 (MITI Non-Linear Model): 0.3949
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1440
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.5005
BioHC Half-Life (days) : 3.1659
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 90.4 Pa (0.678 mm Hg)
Log Koa (Koawin est ): 4.699
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.32E-008
Octanol/air (Koa) model: 1.23E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.2E-006
Mackay model : 2.65E-006
Octanol/air (Koa) model: 9.82E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 56.4576 E-12 cm3/molecule-sec
Half-Life = 0.189 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.273 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):
1.93E-006 (Junge-Pankow, Mackay avg)
9.82E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1120 L/kg (MCI method)
Log Koc: 3.049 (MCI method)
Koc : 2901 L/kg (Kow method)
Log Koc: 3.463 (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 = 2.299 (BCF = 199.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5216 days (HL = 3.323 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.770 (BCF = 588.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.772 (BAF = 591.5)
log Kow used: 3.99 (estimated)
Volatilization from Water:
Henry LC: 0.00478 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.314 hours
Half-Life from Model Lake : 110.7 hours (4.615 days)
Removal In Wastewater Treatment:
Total removal: 72.14 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 21.73 percent
Total to Air: 50.25 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.467 1.4 1000
Water 23.9 360 1000
Soil 74.7 720 1000
Sediment 0.932 3.24e+003 0
Persistence Time: 264 hr