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CAS Number: 2039-89-6
SMILES : c(cc(C)c1C=C)c(c1)C
CHEM : BENZENE, 2-ETHENYL-1,4-DIMETHYL-
MOL FOR: C10 H12
MOL WT : 132.21
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.99
Log Kow (Exper. database match) = 4.16
Exper. Ref: BRACK,W ET AL. (1998)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 189.22 (Adapted Stein & Brown method)
Melting Pt (deg C): -12.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.615 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 82 (Mean VP of Antoine & Grain methods)
MP (exp database): -35 deg C
BP (exp database): 71-72 @ 10 mm Hg deg C
VP (exp database): 1.00E+00 mm Hg (1.33E+002 Pa) at 29 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 25.24
log Kow used: 4.16 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 18.072 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.37E-003 atm-m3/mole (3.41E+002 Pa-m3/mole)
Group Method: 3.22E-003 atm-m3/mole (3.27E+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: 4.239E-003 atm-m3/mole (4.295E+002 Pa-m3/mole)
VP: 0.615 mm Hg (source: MPBPVP)
WS: 25.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.16 (exp database)
Log Kaw used: -0.861 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.021
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7939
Biowin2 (Non-Linear Model) : 0.9077
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7573 (weeks )
Biowin4 (Primary Survey Model) : 3.5199 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4450
Biowin6 (MITI Non-Linear Model): 0.4426
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4143
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.5857
BioHC Half-Life (days) : 3.8519
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 133 Pa (1 mm Hg)
Log Koa (Koawin est ): 5.021
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.25E-008
Octanol/air (Koa) model: 2.58E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.13E-007
Mackay model : 1.8E-006
Octanol/air (Koa) model: 2.06E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.4385 E-12 cm3/molecule-sec
Half-Life = 0.330 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.957 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):
1.31E-006 (Junge-Pankow, Mackay avg)
2.06E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1172 L/kg (MCI method)
Log Koc: 3.069 (MCI method)
Koc : 4074 L/kg (Kow method)
Log Koc: 3.610 (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 = 2.412 (BCF = 258.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2522 days (HL = 1.787 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.700 (BCF = 500.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.701 (BAF = 502.1)
log Kow used: 4.16 (expkow database)
Volatilization from Water:
Henry LC: 0.00322 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.382 hours
Half-Life from Model Lake : 111.5 hours (4.646 days)
Removal In Wastewater Treatment:
Total removal: 68.34 percent
Total biodegradation: 0.23 percent
Total sludge adsorption: 29.77 percent
Total to Air: 38.34 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.29 4.93 1000
Water 21.1 360 1000
Soil 76.8 720 1000
Sediment 0.856 3.24e+003 0
Persistence Time: 303 hr