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CAS Number: 5876-87-9
SMILES : C=CCCCCCCCCC=C
CHEM : 1,11-DODECADIENE
MOL FOR: C12 H22
MOL WT : 166.31
------------------------------ 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) = 5.96
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 202.76 (Adapted Stein & Brown method)
Melting Pt (deg C): -23.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.345 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 45.9 (Mean VP of Antoine & Grain methods)
BP (exp database): 208.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1506
log Kow used: 5.96 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.30692 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.23E-001 atm-m3/mole (9.35E+004 Pa-m3/mole)
Group Method: 1.34E+000 atm-m3/mole (1.36E+005 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: 5.013E-001 atm-m3/mole (5.079E+004 Pa-m3/mole)
VP: 0.345 mm Hg (source: MPBPVP)
WS: 0.151 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.96 (KowWin est)
Log Kaw used: 1.577 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.383
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6684
Biowin2 (Non-Linear Model) : 0.6564
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8316 (weeks )
Biowin4 (Primary Survey Model) : 3.6078 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6498
Biowin6 (MITI Non-Linear Model): 0.7911
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6029
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.9811
BioHC Half-Life (days) : 9.5751
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 42.4 Pa (0.318 mm Hg)
Log Koa (Koawin est ): 4.383
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.08E-008
Octanol/air (Koa) model: 5.93E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.56E-006
Mackay model : 5.66E-006
Octanol/air (Koa) model: 4.74E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 63.3759 E-12 cm3/molecule-sec
Half-Life = 0.169 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.025 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.400000 E-17 cm3/molecule-sec
Half-Life = 0.477 Days (at 7E11 mol/cm3)
Half-Life = 11.460 Hrs
Fraction sorbed to airborne particulates (phi):
4.11E-006 (Junge-Pankow, Mackay avg)
4.74E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4818 L/kg (MCI method)
Log Koc: 3.683 (MCI method)
Koc : 1.487E+005 L/kg (Kow method)
Log Koc: 5.172 (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 = 2.226 (BCF = 168.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6554 days (HL = 4.522 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.176 (BCF = 1501)
Log BAF Arnot-Gobas method (upper trophic) = 3.444 (BAF = 2780)
log Kow used: 5.96 (estimated)
Volatilization from Water:
Henry LC: 1.34 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.317 hours
Half-Life from Model Lake : 122.5 hours (5.104 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.70 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 59.51 percent
Total to Air: 40.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.06 2.99 1000
Water 75.9 360 1000
Soil 9.2 720 1000
Sediment 10.8 3.24e+003 0
Persistence Time: 82.3 hr