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CAS Number: 18368-95-1
SMILES : CC1=CC=C(CC1)C(=C)C
CHEM : 1-methyl-4-prop-1-en-2-ylcyclohexa-1,3-diene
MOL FOR: C10 H14
MOL WT : 134.22
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 4.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 174.76 (Adapted Stein & Brown method)
Melting Pt (deg C): -29.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.68 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 224 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.29
log Kow used: 4.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 59.012 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.62E-001 atm-m3/mole (2.65E+004 Pa-m3/mole)
Group Method: 5.60E-003 atm-m3/mole (5.68E+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: 1.296E-001 atm-m3/mole (1.313E+004 Pa-m3/mole)
VP: 1.68 mm Hg (source: MPBPVP)
WS: 2.29 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.74 (KowWin est)
Log Kaw used: 1.030 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.710
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6836
Biowin2 (Non-Linear Model) : 0.7508
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9026 (weeks )
Biowin4 (Primary Survey Model) : 3.6541 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3779
Biowin6 (MITI Non-Linear Model): 0.3267
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1428
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.4470
BioHC Half-Life (days) : 2.7989
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 205 Pa (1.54 mm Hg)
Log Koa (Koawin est ): 3.710
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.46E-008
Octanol/air (Koa) model: 1.26E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.28E-007
Mackay model : 1.17E-006
Octanol/air (Koa) model: 1.01E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 267.2596 E-12 cm3/molecule-sec
Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 28.815 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 223.583740 E-17 cm3/molecule-sec
Half-Life = 0.005 Days (at 7E11 mol/cm3)
Half-Life = 7.381 Min
Fraction sorbed to airborne particulates (phi):
8.48E-007 (Junge-Pankow, Mackay avg)
1.01E-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 : 1.299E+004 L/kg (Kow method)
Log Koc: 4.113 (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 = 2.796 (BCF = 625 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6543 days (HL = 4.511 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.139 (BCF = 1376)
Log BAF Arnot-Gobas method (upper trophic) = 3.161 (BAF = 1448)
log Kow used: 4.74 (estimated)
Volatilization from Water:
Henry LC: 0.0056 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.303 hours
Half-Life from Model Lake : 111.4 hours (4.64 days)
Removal In Wastewater Treatment:
Total removal: 83.98 percent
Total biodegradation: 0.37 percent
Total sludge adsorption: 53.99 percent
Total to Air: 29.62 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0402 0.109 1000
Water 25.2 360 1000
Soil 73.7 720 1000
Sediment 0.982 3.24e+003 0
Persistence Time: 249 hr