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CAS Num: 006709-39-3
SMILES : C(CCC=C(C)C)(=C)C
CHEM : 1,5-Heptadiene, 2,6-dimethyl-
MOL FOR: C9 H16
MOL WT : 124.23
------------------------------ 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) = 4.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 135.66 (Adapted Stein & Brown method)
Melting Pt (deg C): -75.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.99 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 931 (Mean VP of Antoine & Grain methods)
MP (exp database): -70 deg C
BP (exp database): 143 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.862
log Kow used: 4.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 54.063 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.49E-001 atm-m3/mole (6.57E+004 Pa-m3/mole)
Group Method: 3.62E-001 atm-m3/mole (3.67E+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: 2.959E-001 atm-m3/mole (2.998E+004 Pa-m3/mole)
VP: 6.99 mm Hg (source: MPBPVP)
WS: 3.86 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.52 (KowWin est)
Log Kaw used: 1.424 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.096
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6884
Biowin2 (Non-Linear Model) : 0.7764
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9246 (weeks )
Biowin4 (Primary Survey Model) : 3.6685 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4612
Biowin6 (MITI Non-Linear Model): 0.4855
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4288
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.3120
BioHC Half-Life (days) : 2.0512
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 859 Pa (6.44 mm Hg)
Log Koa (Koawin est ): 3.096
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.49E-009
Octanol/air (Koa) model: 3.06E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.26E-007
Mackay model : 2.8E-007
Octanol/air (Koa) model: 2.45E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 141.0056 E-12 cm3/molecule-sec
Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.910 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec
Half-Life = 0.026 Days (at 7E11 mol/cm3)
Half-Life = 37.336 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.03E-007 (Junge-Pankow, Mackay avg)
2.45E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 563.2 L/kg (MCI method)
Log Koc: 2.751 (MCI method)
Koc : 8366 L/kg (Kow method)
Log Koc: 3.923 (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 = 2.651 (BCF = 447.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6145 days (HL = 4.116 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.052 (BCF = 1128)
Log BAF Arnot-Gobas method (upper trophic) = 3.064 (BAF = 1158)
log Kow used: 4.52 (estimated)
Volatilization from Water:
Henry LC: 0.362 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.139 hours
Half-Life from Model Lake : 105.9 hours (4.412 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.48 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 34.33 percent
Total to Air: 65.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.809 0.464 1000
Water 91.6 360 1000
Soil 5.59 720 1000
Sediment 1.98 3.24e+003 0
Persistence Time: 67.1 hr