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CAS Number: 3100-04-7
SMILES : C1(=CC1)C
CHEM : 1-Methylcyclopropene
MOL FOR: C4 H6
MOL WT : 54.09
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 2.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 33.05 (Adapted Stein & Brown method)
Melting Pt (deg C): -98.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 570 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 7.61E+004 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 725.8
log Kow used: 2.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 560.54 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.44E-002 atm-m3/mole (4.49E+003 Pa-m3/mole)
Group Method: 2.68E-002 atm-m3/mole (2.72E+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: 5.589E-002 atm-m3/mole (5.663E+003 Pa-m3/mole)
VP: 570 mm Hg (source: MPBPVP)
WS: 726 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.03 (KowWin est)
Log Kaw used: 0.259 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 1.771
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7218
Biowin2 (Non-Linear Model) : 0.9038
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0796 (weeks )
Biowin4 (Primary Survey Model) : 3.7697 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5775
Biowin6 (MITI Non-Linear Model): 0.7770
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5630
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.4750
BioHC Half-Life (days) : 2.9855
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 7.6E+004 Pa (570 mm Hg)
Log Koa (Koawin est ): 1.771
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.95E-011
Octanol/air (Koa) model: 1.45E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.43E-009
Mackay model : 3.16E-009
Octanol/air (Koa) model: 1.16E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 87.0547 E-12 cm3/molecule-sec
Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.474 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.29E-009 (Junge-Pankow, Mackay avg)
1.16E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 38.64 L/kg (MCI method)
Log Koc: 1.587 (MCI method)
Koc : 57.73 L/kg (Kow method)
Log Koc: 1.761 (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 = 1.009 (BCF = 10.22 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6103 days (HL = 0.2453 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.019 (BCF = 10.45)
Log BAF Arnot-Gobas method (upper trophic) = 1.019 (BAF = 10.45)
log Kow used: 2.03 (estimated)
Volatilization from Water:
Henry LC: 0.0444 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 0.7602 hours (45.61 min)
Half-Life from Model Lake : 69.96 hours (2.915 days)
Removal In Wastewater Treatment:
Total removal: 94.52 percent
Total biodegradation: 0.02 percent
Total sludge adsorption: 0.59 percent
Total to Air: 93.91 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.94 0.526 1000
Water 94.3 360 1000
Soil 4.43 720 1000
Sediment 0.324 3.24e+003 0
Persistence Time: 65.4 hr