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CAS Number: 2437-92-5
SMILES : C=C=C(CCCC(CCCC(CCCC(C)C)C)C)C
CHEM : PHYTADIENE
MOL FOR: C20 H38
MOL WT : 278.53
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 9.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 306.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 26.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00253 (Modified Grain method)
VP (Pa, 25 deg C) : 0.338 (Modified Grain method)
Subcooled liquid VP: 0.00261 mm Hg (25 deg C, Mod-Grain method)
: 0.348 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.214e-005
log Kow used: 9.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00028901 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.06E+001 atm-m3/mole (1.08E+006 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: 4.188E+001 atm-m3/mole (4.243E+006 Pa-m3/mole)
VP: 0.00253 mm Hg (source: MPBPVP)
WS: 2.21E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.76 (KowWin est)
Log Kaw used: 2.637 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.123
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6149
Biowin2 (Non-Linear Model) : 0.2796
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5837 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4459 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1907
Biowin6 (MITI Non-Linear Model): 0.1425
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0275
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.4626
BioHC Half-Life (days) : 29.0164
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.348 Pa (0.00261 mm Hg)
Log Koa (Koawin est ): 7.123
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.62E-006
Octanol/air (Koa) model: 3.26E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000311
Mackay model : 0.000689
Octanol/air (Koa) model: 0.000261
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 78.5146 E-12 cm3/molecule-sec
Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.635 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.633750 E-17 cm3/molecule-sec
Half-Life = 1.808 Days (at 7E11 mol/cm3)
Half-Life = 43.399 Hrs
Fraction sorbed to airborne particulates (phi):
0.0005 (Junge-Pankow, Mackay avg)
0.000261 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.061E+005 L/kg (MCI method)
Log Koc: 5.314 (MCI method)
Koc : 2.953E+008 L/kg (Kow method)
Log Koc: 8.470 (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 = 2.177 (BCF = 150.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.8141 days (HL = 65.18 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.313 (BCF = 20.57)
Log BAF Arnot-Gobas method (upper trophic) = 4.520 (BAF = 3.315e+004)
log Kow used: 9.76 (estimated)
Volatilization from Water:
Henry LC: 10.6 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.703 hours
Half-Life from Model Lake : 158.5 hours (6.605 days)
Removal In Wastewater Treatment:
Total removal: 94.23 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 92.15 percent
Total to Air: 1.32 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.17 3.04 1000
Water 79.6 900 1000
Soil 15.8 1.8e+003 1000
Sediment 3.39 8.1e+003 0
Persistence Time: 235 hr