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CAS Number: 9003-29-6
SMILES : CC(CC)C(C)C(C)CC(CC)C(C(C)CC(CC)C(C)C(C)CC(CC)C(C)C(C)CCCC)C
CHEM : Butene, homopolymer
MOL FOR: C36 H74
MOL WT : 506.99
------------------------------ 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) = 17.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 436.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 58.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.37E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000183 (Modified Grain method)
Subcooled liquid VP: 2.83E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000377 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.329e-013
log Kow used: 17.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.0699e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.39E+003 atm-m3/mole (8.50E+008 Pa-m3/mole)
Group Method: 4.88E+005 atm-m3/mole (4.95E+010 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: 2.111E+006 atm-m3/mole (2.139E+011 Pa-m3/mole)
VP: 1.37E-006 mm Hg (source: MPBPVP)
WS: 4.33E-013 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 17.14 (KowWin est)
Log Kaw used: 5.535 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.605
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6146
Biowin2 (Non-Linear Model) : 0.0873
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3771 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3853 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.9043
Biowin6 (MITI Non-Linear Model): 0.0002
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.3260
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 3.2892
BioHC Half-Life (days) : 1946.4727
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.000377 Pa (2.83E-006 mm Hg)
Log Koa (Koawin est ): 11.605
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00795
Octanol/air (Koa) model: 0.0989
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.223
Mackay model : 0.389
Octanol/air (Koa) model: 0.888
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 52.3967 E-12 cm3/molecule-sec
Half-Life = 0.204 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.450 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.306 (Junge-Pankow, Mackay avg)
0.888 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.536E+009 L/kg (MCI method)
Log Koc: 9.404 (MCI method)
Koc : 7.506E+014 L/kg (Kow method)
Log Koc: 14.875 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.8431 days (HL = 6967 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.035 (BAF = 0.9222)
log Kow used: 17.14 (estimated)
Volatilization from Water:
Henry LC: 8.39E+003 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.298 hours
Half-Life from Model Lake : 213.9 hours (8.911 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.604 4.9 1000
Water 33.4 900 1000
Soil 66 1.8e+003 1000
Sediment 0.000733 8.1e+003 0
Persistence Time: 568 hr