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CAS Num: 014374-92-6
SMILES : c(ccc(c1C=CC)C)(c1)C(C)C
CHEM : Benzene, 1-methyl-4-(1-methylethyl)-2-(1-propenyl)-
MOL FOR: C13 H18
MOL WT : 174.29
------------------------------ 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) = 5.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 242.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 11.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0407 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 5.43 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.71
log Kow used: 5.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.0904 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.29E-003 atm-m3/mole (9.42E+002 Pa-m3/mole)
Group Method: 6.74E-003 atm-m3/mole (6.83E+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: 5.458E-003 atm-m3/mole (5.531E+002 Pa-m3/mole)
VP: 0.0407 mm Hg (source: MPBPVP)
WS: 1.71 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.31 (KowWin est)
Log Kaw used: -0.420 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.730
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7739
Biowin2 (Non-Linear Model) : 0.8440
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6643 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4592 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2636
Biowin6 (MITI Non-Linear Model): 0.1884
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2891
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.8699
BioHC Half-Life (days) : 7.4110
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 5.23 Pa (0.0392 mm Hg)
Log Koa (Koawin est ): 5.730
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.74E-007
Octanol/air (Koa) model: 1.32E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.07E-005
Mackay model : 4.59E-005
Octanol/air (Koa) model: 1.05E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 64.7055 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 72.3055 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.984 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.775 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
3.33E-005 (Junge-Pankow, Mackay avg)
1.05E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6372 L/kg (MCI method)
Log Koc: 3.804 (MCI method)
Koc : 4.056E+004 L/kg (Kow method)
Log Koc: 4.608 (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 = 3.171 (BCF = 1483 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7587 days (HL = 5.737 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.297 (BCF = 1981)
Log BAF Arnot-Gobas method (upper trophic) = 3.410 (BAF = 2571)
log Kow used: 5.31 (estimated)
Volatilization from Water:
Henry LC: 0.00674 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.462 hours
Half-Life from Model Lake : 126.6 hours (5.277 days)
Removal In Wastewater Treatment:
Total removal: 90.24 percent
Total biodegradation: 0.54 percent
Total sludge adsorption: 74.14 percent
Total to Air: 15.57 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.252 2 1000
Water 11.4 900 1000
Soil 84.1 1.8e+003 1000
Sediment 4.18 8.1e+003 0
Persistence Time: 700 hr