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CAS Number: 763-30-4
SMILES : C=C(C)CC=C
CHEM : 2-Methyl-1,4-pentadiene
MOL FOR: C6 H10
MOL WT : 82.15
------------------------------ 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) = 3.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 60.86 (Adapted Stein & Brown method)
Melting Pt (deg C): -105.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 244 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.26E+004 (Mean VP of Antoine & Grain methods)
BP (exp database): 56 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 89.66
log Kow used: 3.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 415.48 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.99E-001 atm-m3/mole (2.02E+004 Pa-m3/mole)
Group Method: 1.77E-001 atm-m3/mole (1.80E+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: 2.942E-001 atm-m3/mole (2.981E+004 Pa-m3/mole)
VP: 244 mm Hg (source: MPBPVP)
WS: 89.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.07 (KowWin est)
Log Kaw used: 0.910 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.160
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7084
Biowin2 (Non-Linear Model) : 0.8632
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0176 (weeks )
Biowin4 (Primary Survey Model) : 3.7292 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5485
Biowin6 (MITI Non-Linear Model): 0.6782
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4149
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.4261
BioHC Half-Life (days) : 2.6674
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.23E+004 Pa (242 mm Hg)
Log Koa (Koawin est ): 2.160
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.3E-011
Octanol/air (Koa) model: 3.55E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.36E-009
Mackay model : 7.44E-009
Octanol/air (Koa) model: 2.84E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 78.7700 E-12 cm3/molecule-sec
Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.629 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):
5.4E-009 (Junge-Pankow, Mackay avg)
2.84E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 110.6 L/kg (MCI method)
Log Koc: 2.044 (MCI method)
Koc : 461.4 L/kg (Kow method)
Log Koc: 2.664 (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 = 1.694 (BCF = 49.38 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0402 days (HL = 0.9115 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.973 (BCF = 93.95)
Log BAF Arnot-Gobas method (upper trophic) = 1.973 (BAF = 93.96)
log Kow used: 3.07 (estimated)
Volatilization from Water:
Henry LC: 0.177 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 0.9279 hours (55.67 min)
Half-Life from Model Lake : 86.12 hours (3.588 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 98.58 percent
Total biodegradation: 0.03 percent
Total sludge adsorption: 2.94 percent
Total to Air: 95.62 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.32 2.53 1000
Water 92.1 360 1000
Soil 3.03 720 1000
Sediment 0.575 3.24e+003 0
Persistence Time: 66.8 hr