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CAS Number: 16825-16-4
SMILES : O=C(CCCC(CCCC(CCCC(C)C)C)C)C
CHEM : PHYTONE
MOL FOR: C18 H36 O1
MOL WT : 268.49
------------------------------ 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) = 6.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 309.39 (Adapted Stein & Brown method)
Melting Pt (deg C): 35.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00181 (Modified Grain method)
VP (Pa, 25 deg C) : 0.241 (Modified Grain method)
Subcooled liquid VP: 0.00222 mm Hg (25 deg C, Mod-Grain method)
: 0.296 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.02335
log Kow used: 6.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.051253 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.47E-003 atm-m3/mole (3.52E+002 Pa-m3/mole)
Group Method: 1.23E-002 atm-m3/mole (1.24E+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: 2.738E-002 atm-m3/mole (2.775E+003 Pa-m3/mole)
VP: 0.00181 mm Hg (source: MPBPVP)
WS: 0.0233 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.91 (KowWin est)
Log Kaw used: -0.848 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.758
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6266
Biowin2 (Non-Linear Model) : 0.2215
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5834 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4382 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3259
Biowin6 (MITI Non-Linear Model): 0.3255
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2173
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.296 Pa (0.00222 mm Hg)
Log Koa (Koawin est ): 7.758
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.01E-005
Octanol/air (Koa) model: 1.41E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000366
Mackay model : 0.00081
Octanol/air (Koa) model: 0.00112
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 24.2607 E-12 cm3/molecule-sec
Half-Life = 0.441 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.291 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000588 (Junge-Pankow, Mackay avg)
0.00112 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.31E+004 L/kg (MCI method)
Log Koc: 4.117 (MCI method)
Koc : 8.766E+004 L/kg (Kow method)
Log Koc: 4.943 (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 = 2.853 (BCF = 712.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5879 days (HL = 3.872 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.761 (BCF = 576.8)
Log BAF Arnot-Gobas method (upper trophic) = 3.528 (BAF = 3370)
log Kow used: 6.91 (estimated)
Volatilization from Water:
Henry LC: 0.0123 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.75 hours
Half-Life from Model Lake : 156.5 hours (6.52 days)
Removal In Wastewater Treatment:
Total removal: 93.97 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 92.11 percent
Total to Air: 1.10 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.03 10.6 1000
Water 12.3 900 1000
Soil 80 1.8e+003 1000
Sediment 6.68 8.1e+003 0
Persistence Time: 765 hr