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CAS Number: 38451-64-8
SMILES : CC12CC=CC1(C3CCC2C3)C
CHEM :
MOL FOR: C12 H18
MOL WT : 162.28
------------------------------ 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) = 4.29
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 193.52 (Adapted Stein & Brown method)
Melting Pt (deg C): 22.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.703 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 93.8 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.235
log Kow used: 4.29 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.50143 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.05E-002 atm-m3/mole (7.14E+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: 3.544E-002 atm-m3/mole (3.591E+003 Pa-m3/mole)
VP: 0.703 mm Hg (source: MPBPVP)
WS: 4.24 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.29 (KowWin est)
Log Kaw used: 0.460 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.830
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3024
Biowin2 (Non-Linear Model) : 0.0605
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4163 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3067 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4816
Biowin6 (MITI Non-Linear Model): 0.3594
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5397
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 3.3082
BioHC Half-Life (days) : 2033.1736
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 85.9 Pa (0.644 mm Hg)
Log Koa (Koawin est ): 3.830
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.49E-008
Octanol/air (Koa) model: 1.66E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.26E-006
Mackay model : 2.8E-006
Octanol/air (Koa) model: 1.33E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 62.8147 E-12 cm3/molecule-sec
Half-Life = 0.170 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.043 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
2.03E-006 (Junge-Pankow, Mackay avg)
1.33E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3583 L/kg (MCI method)
Log Koc: 3.554 (MCI method)
Koc : 5283 L/kg (Kow method)
Log Koc: 3.723 (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 = 2.495 (BCF = 313 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5133 days (HL = 3.26 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.907 (BCF = 807.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.912 (BAF = 816.1)
log Kow used: 4.29 (estimated)
Volatilization from Water:
Henry LC: 0.0705 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.31 hours
Half-Life from Model Lake : 121.1 hours (5.046 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 97.22 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 27.11 percent
Total to Air: 70.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.1 3.5 1000
Water 41.5 900 1000
Soil 47.9 1.8e+003 1000
Sediment 8.53 8.1e+003 0
Persistence Time: 188 hr