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CAS Number: 57396-75-5
SMILES : C(C)=CC=C(C)C(=CC)C
CHEM : 2,4,6-OCTATRIENE, 3,4-DIMETHYL-
MOL FOR: C10 H16
MOL WT : 136.24
------------------------------ 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) = 4.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 172.65 (Adapted Stein & Brown method)
Melting Pt (deg C): -63.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.85 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 247 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.348
log Kow used: 4.72 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 81.437 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.93E-001 atm-m3/mole (6.01E+004 Pa-m3/mole)
Group Method: 2.23E-002 atm-m3/mole (2.26E+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: 1.412E-001 atm-m3/mole (1.431E+004 Pa-m3/mole)
VP: 1.85 mm Hg (source: MPBPVP)
WS: 2.35 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.72 (KowWin est)
Log Kaw used: 1.385 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.335
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7911
Biowin2 (Non-Linear Model) : 0.9487
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1964 (weeks )
Biowin4 (Primary Survey Model) : 3.9202 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3332
Biowin6 (MITI Non-Linear Model): 0.2287
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0940
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.0757
BioHC Half-Life (days) : 1.1904
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 225 Pa (1.69 mm Hg)
Log Koa (Koawin est ): 3.335
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.33E-008
Octanol/air (Koa) model: 5.31E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.81E-007
Mackay model : 1.07E-006
Octanol/air (Koa) model: 4.25E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 235.9090 E-12 cm3/molecule-sec
Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.544 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 41.616249 E-17 cm3/molecule-sec
Half-Life = 0.028 Days (at 7E11 mol/cm3)
Half-Life = 39.654 Min
Fraction sorbed to airborne particulates (phi):
7.73E-007 (Junge-Pankow, Mackay avg)
4.25E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1147 L/kg (MCI method)
Log Koc: 3.060 (MCI method)
Koc : 1.248E+004 L/kg (Kow method)
Log Koc: 4.096 (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 = 2.781 (BCF = 604.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9741 days (HL = 9.421 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.335 (BCF = 2163)
Log BAF Arnot-Gobas method (upper trophic) = 3.407 (BAF = 2555)
log Kow used: 4.72 (estimated)
Volatilization from Water:
Henry LC: 0.0223 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.222 hours
Half-Life from Model Lake : 111.2 hours (4.633 days)
Removal In Wastewater Treatment:
Total removal: 93.46 percent
Total biodegradation: 0.22 percent
Total sludge adsorption: 45.56 percent
Total to Air: 47.68 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.304 0.411 1000
Water 43 360 1000
Soil 54.9 720 1000
Sediment 1.71 3.24e+003 0
Persistence Time: 144 hr