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: 628-72-8
SMILES : C(=CC=CCC)C
CHEM :
MOL FOR: C7 H12
MOL WT : 96.17
------------------------------ 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) = 3.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 110.87 (Adapted Stein & Brown method)
Melting Pt (deg C): -81.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 27.6 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.67E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 48.06
log Kow used: 3.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 392.92 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.54E-001 atm-m3/mole (2.57E+004 Pa-m3/mole)
Group Method: 1.14E-001 atm-m3/mole (1.16E+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: 7.267E-002 atm-m3/mole (7.363E+003 Pa-m3/mole)
VP: 27.6 mm Hg (source: MPBPVP)
WS: 48.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.35 (KowWin est)
Log Kaw used: 1.016 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.334
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8102
Biowin2 (Non-Linear Model) : 0.9703
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2850 (days-weeks )
Biowin4 (Primary Survey Model) : 3.9781 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5010
Biowin6 (MITI Non-Linear Model): 0.5822
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0911
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.3358
BioHC Half-Life (days) : 2.1670
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.47E+003 Pa (26 mm Hg)
Log Koa (Koawin est ): 2.334
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.65E-010
Octanol/air (Koa) model: 5.3E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.13E-008
Mackay model : 6.92E-008
Octanol/air (Koa) model: 4.24E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 143.2373 E-12 cm3/molecule-sec
Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.896 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 32.000000 E-17 cm3/molecule-sec
Half-Life = 0.036 Days (at 7E11 mol/cm3)
Half-Life = 51.570 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
5.02E-008 (Junge-Pankow, Mackay avg)
4.24E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 239.7 L/kg (MCI method)
Log Koc: 2.380 (MCI method)
Koc : 807.4 L/kg (Kow method)
Log Koc: 2.907 (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 = 1.877 (BCF = 75.29 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1895 days (HL = 1.547 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.239 (BCF = 173.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.239 (BAF = 173.5)
log Kow used: 3.35 (estimated)
Volatilization from Water:
Henry LC: 0.114 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.006 hours
Half-Life from Model Lake : 93.2 hours (3.883 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 97.86 percent
Total biodegradation: 0.03 percent
Total sludge adsorption: 5.21 percent
Total to Air: 92.62 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.18 0.581 1000
Water 89.1 208 1000
Soil 8.91 416 1000
Sediment 0.779 1.87e+003 0
Persistence Time: 54.8 hr