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: 125811-37-2
SMILES : CC=1CCC2=C(C)COC2C=1
CHEM : 3,6-dimethyl-2,4,5,7a-tetrahydrobenzofuran
MOL FOR: C10 H14 O1
MOL WT : 150.22
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 207.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 6.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.36 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 48 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 56.63
log Kow used: 3.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 168.89 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.257E-003 atm-m3/mole (1.273E+002 Pa-m3/mole)
VP: 0.36 mm Hg (source: MPBPVP)
WS: 56.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3287
Biowin2 (Non-Linear Model) : 0.0722
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8585 (weeks )
Biowin4 (Primary Survey Model) : 3.6213 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3516
Biowin6 (MITI Non-Linear Model): 0.1933
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1385
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 44.4 Pa (0.333 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.76E-008
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.44E-006
Mackay model : 5.41E-006
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 123.0784 E-12 cm3/molecule-sec
Ozone Reaction:
OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec
Half-Life = 0.010 Days (at 7E11 mol/cm3)
Half-Life = 13.752 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
3.92E-006 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 160.7 L/kg (MCI method)
Log Koc: 2.206 (MCI method)
Koc : 722.7 L/kg (Kow method)
Log Koc: 2.859 (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 v3.00):
Log BCF from regression-based method = 2.082 (BCF = 120.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6313 days (HL = 4.279 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.580 (BCF = 380.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.582 (BAF = 382)
log Kow used: 3.66 (estimated)
Volatilization from Water:
Henry LC: 0.00126 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 1.822 hours
Half-Life from Model Lake : 122.6 hours (5.11 days)
Removal In Wastewater Treatment:
Total removal: 43.56 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 14.52 percent
Total to Air: 28.88 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0905 0.207 1000
Water 31.5 360 1000
Soil 68.1 720 1000
Sediment 0.256 3.24e+003 0
Persistence Time: 216 hr