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CAS Number:
SMILES : CC1=CCC2(CCC1C2)C
CHEM :
MOL FOR: C10 H16
MOL WT : 136.24
------------------------------ 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) = 4.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 165.48 (Adapted Stein & Brown method)
Melting Pt (deg C): -10.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.57 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 342 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.935
log Kow used: 4.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.3719 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.07E-001 atm-m3/mole (1.08E+004 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: 9.335E-002 atm-m3/mole (9.459E+003 Pa-m3/mole)
VP: 2.57 mm Hg (source: MPBPVP)
WS: 4.93 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.34 (KowWin est)
Log Kaw used: 0.641 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.699
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4988
Biowin2 (Non-Linear Model) : 0.3432
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6860 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4977 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4728
Biowin6 (MITI Non-Linear Model): 0.4689
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1714
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.9279
BioHC Half-Life (days) : 84.6942
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 313 Pa (2.35 mm Hg)
Log Koa (Koawin est ): 3.699
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.57E-009
Octanol/air (Koa) model: 1.23E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.46E-007
Mackay model : 7.66E-007
Octanol/air (Koa) model: 9.82E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 92.9436 E-12 cm3/molecule-sec
Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.381 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
5.56E-007 (Junge-Pankow, Mackay avg)
9.82E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1117 L/kg (MCI method)
Log Koc: 3.048 (MCI method)
Koc : 5838 L/kg (Kow method)
Log Koc: 3.766 (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 = 2.532 (BCF = 340.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7840 days (HL = 6.081 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.073 (BCF = 1183)
Log BAF Arnot-Gobas method (upper trophic) = 3.088 (BAF = 1225)
log Kow used: 4.34 (estimated)
Volatilization from Water:
Henry LC: 0.107 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.197 hours
Half-Life from Model Lake : 110.9 hours (4.622 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 98.17 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 28.57 percent
Total to Air: 69.50 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.607 0.519 1000
Water 74.8 900 1000
Soil 19.9 1.8e+003 1000
Sediment 4.65 8.1e+003 0
Persistence Time: 105 hr