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CAS Number: 6902-73-4
SMILES : C=CC1(C)C(C=CCC1)C(=C)C
CHEM :
MOL FOR: C12 H18
MOL WT : 162.28
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 5.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 192.47 (Adapted Stein & Brown method)
Melting Pt (deg C): -19.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.739 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 98.5 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.3853
log Kow used: 5.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.2976 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.22E-001 atm-m3/mole (4.28E+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: 4.095E-001 atm-m3/mole (4.150E+004 Pa-m3/mole)
VP: 0.739 mm Hg (source: MPBPVP)
WS: 0.385 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.51 (KowWin est)
Log Kaw used: 1.237 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.273
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4864
Biowin2 (Non-Linear Model) : 0.2653
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6284 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4602 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3930
Biowin6 (MITI Non-Linear Model): 0.2354
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3725
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.1288
BioHC Half-Life (days) : 13.4525
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 90.3 Pa (0.677 mm Hg)
Log Koa (Koawin est ): 4.273
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.32E-008
Octanol/air (Koa) model: 4.6E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.2E-006
Mackay model : 2.66E-006
Octanol/air (Koa) model: 3.68E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 139.3513 E-12 cm3/molecule-sec
Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.921 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 21.375000 E-17 cm3/molecule-sec
Half-Life = 0.054 Days (at 7E11 mol/cm3)
Half-Life = 1.287 Hrs
Fraction sorbed to airborne particulates (phi):
1.93E-006 (Junge-Pankow, Mackay avg)
3.68E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3301 L/kg (MCI method)
Log Koc: 3.519 (MCI method)
Koc : 6.05E+004 L/kg (Kow method)
Log Koc: 4.782 (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 = 3.300 (BCF = 1995 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8278 days (HL = 6.727 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.361 (BCF = 2299)
Log BAF Arnot-Gobas method (upper trophic) = 3.570 (BAF = 3718)
log Kow used: 5.51 (estimated)
Volatilization from Water:
Henry LC: 0.422 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.302 hours
Half-Life from Model Lake : 121 hours (5.042 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.47 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 57.03 percent
Total to Air: 42.25 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.838 0.758 1000
Water 71.5 900 1000
Soil 14.3 1.8e+003 1000
Sediment 13.3 8.1e+003 0
Persistence Time: 110 hr