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CAS Number: 1333-86-4
SMILES : C
CHEM :
MOL FOR: C1 H4
MOL WT : 16.04
------------------------------ 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) = 0.78
Log Kow (Exper. database match) = 1.09
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): -62.40 (Adapted Stein & Brown method)
Melting Pt (deg C): -152.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.31E+005 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 7.07E+007 (Mean VP of Antoine & Grain methods)
MP (exp database): -182.4 deg C
BP (exp database): -161.5 deg C
VP (exp database): 4.66E+05 mm Hg (6.21E+007 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2610
log Kow used: 1.09 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 22 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 428.49 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.14E-001 atm-m3/mole (4.20E+004 Pa-m3/mole)
Group Method: 6.58E-001 atm-m3/mole (6.67E+004 Pa-m3/mole)
Exper Database: 6.58E-01 atm-m3/mole (6.67E+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: 6.146E-003 atm-m3/mole (6.227E+002 Pa-m3/mole)
VP: 5.31E+005 mm Hg (source: MPBPVP)
WS: 2.61E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.09 (exp database)
Log Kaw used: 1.430 (exp database)
Log Koa (KOAWIN v1.10 estimate): -0.340
Log Koa (experimental database): -0.380
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7399
Biowin2 (Non-Linear Model) : 0.9416
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1637 (weeks )
Biowin4 (Primary Survey Model) : 3.8246 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6648
Biowin6 (MITI Non-Linear Model): 0.8891
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7565
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.5033
BioHC Half-Life (days) : 3.1866
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 6.21E+007 Pa (4.66E+005 mm Hg)
Log Koa (Exp database): -0.380
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.83E-014
Octanol/air (Koa) model: 1.02E-013
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.74E-012
Mackay model : 3.86E-012
Octanol/air (Koa) model: 8.19E-012
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.0069 E-12 cm3/molecule-sec
Half-Life = 1559.182 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.8E-012 (Junge-Pankow, Mackay avg)
8.19E-012 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.979 L/kg (MCI method)
Log Koc: 0.600 (MCI method)
Koc : 8.823 L/kg (Kow method)
Log Koc: 0.946 (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 = 0.386 (BCF = 2.433 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9981 days (HL = 0.1004 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.284 (BCF = 1.922)
Log BAF Arnot-Gobas method (upper trophic) = 0.284 (BAF = 1.922)
log Kow used: 1.09 (expkow database)
Volatilization from Water:
Henry LC: 0.658 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.093 hours
Half-Life from Model Lake : 2.093 hours
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.61 percent
Total biodegradation: 0.02 percent
Total sludge adsorption: 0.28 percent
Total to Air: 99.31 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 56.8 3.74e+004 1000
Water 42.6 360 1000
Soil 0.5 720 1000
Sediment 0.0852 3.24e+003 0
Persistence Time: 144 hr