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CAS Number: 77129-48-7
SMILES : C=CC(=C)CCC=C(CCC=C(C)C)C
CHEM : 7,11-dimethyl-3-methylidenedodeca-1,6,10-triene
MOL FOR: C15 H24
MOL WT : 204.36
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 7.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 254.57 (Adapted Stein & Brown method)
Melting Pt (deg C): -17.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0349 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.66 (Mean VP of Antoine & Grain methods)
MP (exp database): < 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.009022
log Kow used: 7.17 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.20061 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.24E+000 atm-m3/mole (2.27E+005 Pa-m3/mole)
Group Method: 1.47E-001 atm-m3/mole (1.49E+004 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.040E+000 atm-m3/mole (1.054E+005 Pa-m3/mole)
VP: 0.0349 mm Hg (source: MPBPVP)
WS: 0.00902 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.17 (KowWin est)
Log Kaw used: 1.962 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.208
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) : 0.3464
Biowin6 (MITI Non-Linear Model): 0.1981
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1867
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.4183
BioHC Half-Life (days) : 2.6198
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 4.6 Pa (0.0345 mm Hg)
Log Koa (Koawin est ): 5.208
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.52E-007
Octanol/air (Koa) model: 3.96E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.36E-005
Mackay model : 5.22E-005
Octanol/air (Koa) model: 3.17E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 283.8033 E-12 cm3/molecule-sec
Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.135 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 87.400002 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 18.881 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
3.79E-005 (Junge-Pankow, Mackay avg)
3.17E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.901E+004 L/kg (MCI method)
Log Koc: 4.279 (MCI method)
Koc : 1.669E+006 L/kg (Kow method)
Log Koc: 6.222 (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 = 4.039 (BCF = 1.094e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.6677 days (HL = 46.52 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.502 (BCF = 3180)
Log BAF Arnot-Gobas method (upper trophic) = 6.031 (BAF = 1.073e+006)
log Kow used: 7.17 (estimated)
Volatilization from Water:
Henry LC: 0.147 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.464 hours
Half-Life from Model Lake : 135.8 hours (5.66 days)
Removal In Wastewater Treatment:
Total removal: 94.85 percent
Total biodegradation: 0.68 percent
Total sludge adsorption: 87.95 percent
Total to Air: 6.22 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0677 0.233 1000
Water 28.1 900 1000
Soil 53.9 1.8e+003 1000
Sediment 17.9 8.1e+003 0
Persistence Time: 365 hr