This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 75-28-5
SMILES : C(C)(C)C
CHEM : Propane, 2-methyl-
MOL FOR: C4 H10
MOL WT : 58.12
------------------------------ 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) = 2.23
Log Kow (Exper. database match) = 2.76
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 3.21 (Adapted Stein & Brown method)
Melting Pt (deg C): -132.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.59E+003 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.45E+005 (Mean VP of Antoine & Grain methods)
MP (exp database): -138.3 deg C
BP (exp database): -11.7 deg C
VP (exp database): 2.61E+03 mm Hg (3.48E+005 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 175.1
log Kow used: 2.76 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 48.8 mg/L (25 deg C)
Exper. Ref: MCAULIFFE,C (1966)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 104.7 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.69E-001 atm-m3/mole (9.82E+004 Pa-m3/mole)
Group Method: 1.02E+000 atm-m3/mole (1.03E+005 Pa-m3/mole)
Exper Database: 1.19E+00 atm-m3/mole (1.21E+005 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: 3.319E-001 atm-m3/mole (3.363E+004 Pa-m3/mole)
VP: 2.59E+003 mm Hg (source: MPBPVP)
WS: 175 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.76 (exp database)
Log Kaw used: 1.687 (exp database)
Log Koa (KOAWIN v1.10 estimate): 1.073
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7199
Biowin2 (Non-Linear Model) : 0.8987
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0707 (weeks )
Biowin4 (Primary Survey Model) : 3.7639 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4898
Biowin6 (MITI Non-Linear Model): 0.6913
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4315
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.4901
BioHC Half-Life (days) : 3.0910
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.48E+005 Pa (2.61E+003 mm Hg)
Log Koa (Koawin est ): 1.073
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.62E-012
Octanol/air (Koa) model: 2.9E-012
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.11E-010
Mackay model : 6.9E-010
Octanol/air (Koa) model: 2.32E-010
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.4418 E-12 cm3/molecule-sec
Half-Life = 4.380 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 52.564 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.01E-010 (Junge-Pankow, Mackay avg)
2.32E-010 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 31.82 L/kg (MCI method)
Log Koc: 1.503 (MCI method)
Koc : 248.3 L/kg (Kow method)
Log Koc: 2.395 (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 = 1.488 (BCF = 30.76 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2938 days (HL = 0.5084 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.672 (BCF = 47.03)
Log BAF Arnot-Gobas method (upper trophic) = 1.672 (BAF = 47.03)
log Kow used: 2.76 (expkow database)
Volatilization from Water:
Henry LC: 1.19 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 0.7783 hours (46.70 min)
Half-Life from Model Lake : 72.42 hours (3.017 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.78 percent
Total biodegradation: 0.02 percent
Total sludge adsorption: 1.58 percent
Total to Air: 98.19 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 44.6 110 1000
Water 54.6 360 1000
Soil 0.66 720 1000
Sediment 0.172 3.24e+003 0
Persistence Time: 113 hr