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CAS Num: 000495-60-3
SMILES : C(=CC(C1)C(C)CCC=C(C)C)C(=C1)C
CHEM : 1,3-Cyclohexadiene, 5-(1,5-dimethyl-4-hexenyl)-2-methyl-, [S-(R*,S*)]
- (9CI)
MOL FOR: C15 H24
MOL WT : 204.36
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 6.92
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 261.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 6.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0245 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.26 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.01498
log Kow used: 6.92 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.42169 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.32E+000 atm-m3/mole (1.34E+005 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: 4.398E-001 atm-m3/mole (4.456E+004 Pa-m3/mole)
VP: 0.0245 mm Hg (source: MPBPVP)
WS: 0.015 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.92 (KowWin est)
Log Kaw used: 1.732 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.188
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6503
Biowin2 (Non-Linear Model) : 0.5267
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7476 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5529 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2109
Biowin6 (MITI Non-Linear Model): 0.0898
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0293
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.6155
BioHC Half-Life (days) : 4.1253
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.27 Pa (0.0245 mm Hg)
Log Koa (Koawin est ): 5.188
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.18E-007
Octanol/air (Koa) model: 3.78E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.32E-005
Mackay model : 7.35E-005
Octanol/air (Koa) model: 3.03E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 287.0560 E-12 cm3/molecule-sec
Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.828 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 143.000000 E-17 cm3/molecule-sec
Half-Life = 0.008 Days (at 7E11 mol/cm3)
Half-Life = 11.540 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
5.33E-005 (Junge-Pankow, Mackay avg)
3.03E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.981E+004 L/kg (MCI method)
Log Koc: 4.297 (MCI method)
Koc : 1.013E+006 L/kg (Kow method)
Log Koc: 6.005 (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 = 4.230 (BCF = 1.699e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.4062 days (HL = 25.48 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.481 (BCF = 3026)
Log BAF Arnot-Gobas method (upper trophic) = 5.507 (BAF = 3.215e+005)
log Kow used: 6.92 (estimated)
Volatilization from Water:
Henry LC: 1.32 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.459 hours
Half-Life from Model Lake : 135.8 hours (5.658 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 98.42 percent
Total biodegradation: 0.33 percent
Total sludge adsorption: 68.19 percent
Total to Air: 29.90 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.094 0.158 1000
Water 47 900 1000
Soil 14.7 1.8e+003 1000
Sediment 38.2 8.1e+003 0
Persistence Time: 198 hr