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CAS Number: 694-91-7
SMILES : C=C1CC2CC1C=C2
CHEM :
MOL FOR: C8 H10
MOL WT : 106.17
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 3.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 127.14 (Adapted Stein & Brown method)
Melting Pt (deg C): -42.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 13.9 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.85E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 53.35
log Kow used: 3.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 96.342 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.05E-002 atm-m3/mole (8.16E+003 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: 3.640E-002 atm-m3/mole (3.688E+003 Pa-m3/mole)
VP: 13.9 mm Hg (source: MPBPVP)
WS: 53.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.26 (KowWin est)
Log Kaw used: 0.517 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.743
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6970
Biowin2 (Non-Linear Model) : 0.8177
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9646 (weeks )
Biowin4 (Primary Survey Model) : 3.6946 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4854
Biowin6 (MITI Non-Linear Model): 0.4474
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3809
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.2769
BioHC Half-Life (days) : 18.9175
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.72E+003 Pa (12.9 mm Hg)
Log Koa (Koawin est ): 2.743
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.74E-009
Octanol/air (Koa) model: 1.36E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.3E-008
Mackay model : 1.4E-007
Octanol/air (Koa) model: 1.09E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 111.2936 E-12 cm3/molecule-sec
Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.153 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 21.200001 E-17 cm3/molecule-sec
Half-Life = 0.054 Days (at 7E11 mol/cm3)
Half-Life = 1.297 Hrs
Fraction sorbed to airborne particulates (phi):
1.01E-007 (Junge-Pankow, Mackay avg)
1.09E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 409.4 L/kg (MCI method)
Log Koc: 2.612 (MCI method)
Koc : 674.5 L/kg (Kow method)
Log Koc: 2.829 (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 = 1.819 (BCF = 65.87 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4537 days (HL = 2.843 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.222 (BCF = 166.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.223 (BAF = 167)
log Kow used: 3.26 (estimated)
Volatilization from Water:
Henry LC: 0.0805 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.059 hours
Half-Life from Model Lake : 97.95 hours (4.081 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 96.98 percent
Total biodegradation: 0.03 percent
Total sludge adsorption: 4.39 percent
Total to Air: 92.56 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.29 0.83 1000
Water 83 360 1000
Soil 14.3 720 1000
Sediment 1.39 3.24e+003 0
Persistence Time: 74.1 hr