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CAS Num: 013877-91-3
SMILES : C(=CCC=C(C=C)C)(C)C
CHEM : 1,3,6-Octatriene, 3,7-dimethyl-
MOL FOR: C10 H16
MOL WT : 136.24
------------------------------ 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) = 4.80
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 164.50 (Adapted Stein & Brown method)
Melting Pt (deg C): -64.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.68 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 358 (Mean VP of Antoine & Grain methods)
BP (exp database): 73 @ 21 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.012
log Kow used: 4.80 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 38.089 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.17E-001 atm-m3/mole (6.25E+004 Pa-m3/mole)
Group Method: 6.58E-002 atm-m3/mole (6.67E+003 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: 2.388E-001 atm-m3/mole (2.419E+004 Pa-m3/mole)
VP: 2.68 mm Hg (source: MPBPVP)
WS: 2.01 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.80 (KowWin est)
Log Kaw used: 1.402 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.398
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6827
Biowin2 (Non-Linear Model) : 0.7454
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8981 (weeks )
Biowin4 (Primary Survey Model) : 3.6512 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3884
Biowin6 (MITI Non-Linear Model): 0.3150
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2557
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.2323
BioHC Half-Life (days) : 1.7074
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 327 Pa (2.45 mm Hg)
Log Koa (Koawin est ): 3.398
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.18E-009
Octanol/air (Koa) model: 6.14E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.32E-007
Mackay model : 7.35E-007
Octanol/air (Koa) model: 4.91E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 230.2420 E-12 cm3/molecule-sec
Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.557 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 61.000000 E-17 cm3/molecule-sec
Half-Life = 0.019 Days (at 7E11 mol/cm3)
Half-Life = 27.053 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
5.33E-007 (Junge-Pankow, Mackay avg)
4.91E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1074 L/kg (MCI method)
Log Koc: 3.031 (MCI method)
Koc : 1.464E+004 L/kg (Kow method)
Log Koc: 4.166 (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 = 2.833 (BCF = 680.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8421 days (HL = 6.951 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.282 (BCF = 1913)
Log BAF Arnot-Gobas method (upper trophic) = 3.334 (BAF = 2160)
log Kow used: 4.80 (estimated)
Volatilization from Water:
Henry LC: 0.0658 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.201 hours
Half-Life from Model Lake : 111 hours (4.624 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 97.49 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 45.09 percent
Total to Air: 52.23 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.146 0.121 1000
Water 65.4 360 1000
Soil 32 720 1000
Sediment 2.45 3.24e+003 0
Persistence Time: 94.2 hr