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CAS Number: 563-45-1
SMILES : C(C(C)C)=C
CHEM : 1-Butene, 3-methyl-
MOL FOR: C5 H10
MOL WT : 70.14
------------------------------ 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) = 2.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 28.20 (Adapted Stein & Brown method)
Melting Pt (deg C): -120.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 902 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.2E+005 (Mean VP of Antoine & Grain methods)
MP (exp database): -168.5 deg C
BP (exp database): 20.1 deg C
VP (exp database): 9.03E+02 mm Hg (1.20E+005 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 242.7
log Kow used: 2.59 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 130 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 169.11 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.70E-001 atm-m3/mole (2.74E+004 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 5.40E-01 atm-m3/mole (5.47E+004 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: 2.890E-001 atm-m3/mole (2.928E+004 Pa-m3/mole)
VP: 902 mm Hg (source: MPBPVP)
WS: 243 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.59 (KowWin est)
Log Kaw used: 1.344 (exp database)
Log Koa (KOAWIN v1.10 estimate): 1.246
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7142
Biowin2 (Non-Linear Model) : 0.8821
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0442 (weeks )
Biowin4 (Primary Survey Model) : 3.7465 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4722
Biowin6 (MITI Non-Linear Model): 0.6284
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2905
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.5671
BioHC Half-Life (days) : 3.6904
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.2E+005 Pa (903 mm Hg)
Log Koa (Koawin est ): 1.246
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.49E-011
Octanol/air (Koa) model: 4.33E-012
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9E-010
Mackay model : 1.99E-009
Octanol/air (Koa) model: 3.46E-010
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.5746 E-12 cm3/molecule-sec
Half-Life = 0.374 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.492 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
1.45E-009 (Junge-Pankow, Mackay avg)
3.46E-010 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 60.7 L/kg (MCI method)
Log Koc: 1.783 (MCI method)
Koc : 176.8 L/kg (Kow method)
Log Koc: 2.247 (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 = 1.374 (BCF = 23.65 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3263 days (HL = 0.4717 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.528 (BCF = 33.72)
Log BAF Arnot-Gobas method (upper trophic) = 1.528 (BAF = 33.72)
log Kow used: 2.59 (estimated)
Volatilization from Water:
Henry LC: 0.54 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 0.8555 hours (51.33 min)
Half-Life from Model Lake : 79.56 hours (3.315 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.53 percent
Total biodegradation: 0.02 percent
Total sludge adsorption: 1.16 percent
Total to Air: 98.35 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 9.84 6.31 1000
Water 88.4 360 1000
Soil 1.34 720 1000
Sediment 0.382 3.24e+003 0
Persistence Time: 69.5 hr