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CAS Num: 001489-56-1
SMILES : C(=CC=CC1)(C1)C
CHEM : 1,3-Cyclohexadiene, 1-methyl-
MOL FOR: C7 H10
MOL WT : 94.16
------------------------------ 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) = 3.29
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 117.82 (Adapted Stein & Brown method)
Melting Pt (deg C): -61.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 20.6 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.75E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 54.36
log Kow used: 3.29 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 604.96 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.32E-001 atm-m3/mole (1.34E+004 Pa-m3/mole)
Group Method: 1.65E-002 atm-m3/mole (1.68E+003 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: 4.695E-002 atm-m3/mole (4.757E+003 Pa-m3/mole)
VP: 20.6 mm Hg (source: MPBPVP)
WS: 54.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.29 (KowWin est)
Log Kaw used: 0.732 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.558
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7027
Biowin2 (Non-Linear Model) : 0.8418
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9911 (weeks )
Biowin4 (Primary Survey Model) : 3.7119 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4905
Biowin6 (MITI Non-Linear Model): 0.5952
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2959
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.5505
BioHC Half-Life (days) : 3.5523
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.57E+003 Pa (19.3 mm Hg)
Log Koa (Koawin est ): 2.558
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.17E-009
Octanol/air (Koa) model: 8.87E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.21E-008
Mackay model : 9.33E-008
Octanol/air (Koa) model: 7.1E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 192.4336 E-12 cm3/molecule-sec
Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.667 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 100.000000 E-17 cm3/molecule-sec
Half-Life = 0.011 Days (at 7E11 mol/cm3)
Half-Life = 16.502 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
6.77E-008 (Junge-Pankow, Mackay avg)
7.1E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 233.9 L/kg (MCI method)
Log Koc: 2.369 (MCI method)
Koc : 716.1 L/kg (Kow method)
Log Koc: 2.855 (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 = 1.840 (BCF = 69.13 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0323 days (HL = 0.9283 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.131 (BCF = 135.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.131 (BAF = 135.3)
log Kow used: 3.29 (estimated)
Volatilization from Water:
Henry LC: 0.0165 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.025 hours
Half-Life from Model Lake : 92.54 hours (3.856 days)
Removal In Wastewater Treatment:
Total removal: 87.03 percent
Total biodegradation: 0.05 percent
Total sludge adsorption: 5.14 percent
Total to Air: 81.84 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.287 0.228 1000
Water 68.6 360 1000
Soil 30.4 720 1000
Sediment 0.736 3.24e+003 0
Persistence Time: 90.5 hr