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CAS Number: 7681-88-1
SMILES : CC=C(C)CCC=C(C)CCC=C(C)C
CHEM : (6E,10E)-2,6,10-trimethyldodeca-2,6,10-triene
MOL FOR: C15 H26
MOL WT : 206.37
------------------------------ 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) = 7.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 262.37 (Adapted Stein & Brown method)
Melting Pt (deg C): -15.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0234 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.12 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.007862
log Kow used: 7.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.41863 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.35E+000 atm-m3/mole (4.41E+005 Pa-m3/mole)
Group Method: 5.48E-001 atm-m3/mole (5.55E+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: 8.082E-001 atm-m3/mole (8.189E+004 Pa-m3/mole)
VP: 0.0234 mm Hg (source: MPBPVP)
WS: 0.00786 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.23 (KowWin est)
Log Kaw used: 2.250 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.980
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6493
Biowin2 (Non-Linear Model) : 0.5195
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7431 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5500 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3165
Biowin6 (MITI Non-Linear Model): 0.1778
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3216
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.2511
BioHC Half-Life (days) : 1.7826
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.13 Pa (0.0235 mm Hg)
Log Koa (Koawin est ): 4.980
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.57E-007
Octanol/air (Koa) model: 2.34E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.46E-005
Mackay model : 7.66E-005
Octanol/air (Koa) model: 1.88E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 265.9753 E-12 cm3/molecule-sec
Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 28.954 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 129.000000 E-17 cm3/molecule-sec
Half-Life = 0.009 Days (at 7E11 mol/cm3)
Half-Life = 12.793 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
5.56E-005 (Junge-Pankow, Mackay avg)
1.88E-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 : 1.882E+006 L/kg (Kow method)
Log Koc: 6.275 (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 = 4.011 (BCF = 1.025e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.7751 days (HL = 59.58 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.532 (BCF = 3405)
Log BAF Arnot-Gobas method (upper trophic) = 6.204 (BAF = 1.598e+006)
log Kow used: 7.23 (estimated)
Volatilization from Water:
Henry LC: 0.548 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.467 hours
Half-Life from Model Lake : 136.5 hours (5.686 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 96.20 percent
Total biodegradation: 0.55 percent
Total sludge adsorption: 80.67 percent
Total to Air: 14.97 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0846 0.175 1000
Water 45.3 900 1000
Soil 27.4 1.8e+003 1000
Sediment 27.2 8.1e+003 0
Persistence Time: 232 hr