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CAS Number: 16736-42-8
SMILES : CC(C)=CCCC=C(C)C
CHEM : 2,6-OCTADIENE, 2,7-DIMETHYL-
MOL FOR: C10 H18
MOL WT : 138.26
------------------------------ 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) = 4.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 166.10 (Adapted Stein & Brown method)
Melting Pt (deg C): -62.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.51 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 334 (Mean VP of Antoine & Grain methods)
MP (exp database): -74.4 deg C
BP (exp database): 166 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.51
log Kow used: 4.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 37.357 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.02E+000 atm-m3/mole (1.03E+005 Pa-m3/mole)
Group Method: 3.54E-001 atm-m3/mole (3.58E+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: 3.024E-001 atm-m3/mole (3.064E+004 Pa-m3/mole)
VP: 2.51 mm Hg (source: MPBPVP)
WS: 1.51 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.93 (KowWin est)
Log Kaw used: 1.620 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.310
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6817
Biowin2 (Non-Linear Model) : 0.7399
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8936 (weeks )
Biowin4 (Primary Survey Model) : 3.6483 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4137
Biowin6 (MITI Non-Linear Model): 0.3842
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4227
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.2218
BioHC Half-Life (days) : 1.6664
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 305 Pa (2.29 mm Hg)
Log Koa (Koawin est ): 3.310
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.83E-009
Octanol/air (Koa) model: 5.01E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.55E-007
Mackay model : 7.86E-007
Octanol/air (Koa) model: 4.01E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 176.6416 E-12 cm3/molecule-sec
Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.727 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
5.7E-007 (Junge-Pankow, Mackay avg)
4.01E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1026 L/kg (MCI method)
Log Koc: 3.011 (MCI method)
Koc : 1.898E+004 L/kg (Kow method)
Log Koc: 4.278 (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 = 2.923 (BCF = 837.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8516 days (HL = 7.105 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.321 (BCF = 2096)
Log BAF Arnot-Gobas method (upper trophic) = 3.395 (BAF = 2481)
log Kow used: 4.93 (estimated)
Volatilization from Water:
Henry LC: 0.354 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.202 hours
Half-Life from Model Lake : 111.7 hours (4.654 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.50 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 46.80 percent
Total to Air: 52.55 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.436 0.262 1000
Water 87.5 360 1000
Soil 8.96 720 1000
Sediment 3.15 3.24e+003 0
Persistence Time: 70.4 hr