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CAS Number: 4634-87-1
SMILES : CC(C)=CC=CC(C)C
CHEM : 2,4-HEPTADIENE, 2,6-DIMETHYL-
MOL FOR: C9 H16
MOL WT : 124.23
------------------------------ 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) = 4.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 136.85 (Adapted Stein & Brown method)
Melting Pt (deg C): -77.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.13 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.22E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.817
log Kow used: 4.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 117.88 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.29E-001 atm-m3/mole (5.36E+004 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.566E-001 atm-m3/mole (2.600E+004 Pa-m3/mole)
VP: 9.13 mm Hg (source: MPBPVP)
WS: 5.82 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.31 (KowWin est)
Log Kaw used: 1.335 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.975
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) : 0.3121
Biowin6 (MITI Non-Linear Model): 0.2695
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1314
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.3733
BioHC Half-Life (days) : 2.3622
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.13E+003 Pa (8.45 mm Hg)
Log Koa (Koawin est ): 2.975
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.66E-009
Octanol/air (Koa) model: 2.32E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.62E-008
Mackay model : 2.13E-007
Octanol/air (Koa) model: 1.85E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 192.5466 E-12 cm3/molecule-sec
Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.667 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 100.000000 E-17 cm3/molecule-sec
Half-Life = 0.011 Days (at 7E11 mol/cm3)
Half-Life = 16.502 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.55E-007 (Junge-Pankow, Mackay avg)
1.85E-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 : 5499 L/kg (Kow method)
Log Koc: 3.740 (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 = 2.513 (BCF = 326.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5560 days (HL = 3.597 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.943 (BCF = 876.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.948 (BAF = 887.8)
log Kow used: 4.31 (estimated)
Volatilization from Water:
Henry LC: 0.529 atm-m3/mole (estimated by Bond 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: 99.61 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 27.02 percent
Total to Air: 72.51 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.407 0.228 1000
Water 93.3 360 1000
Soil 4.23 720 1000
Sediment 2.02 3.24e+003 0
Persistence Time: 65.8 hr