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 Num: 072429-08-4
SMILES : CC1=CC2C(CC1C)CCC(C)(C)O2
CHEM : 1H-2-Benzopyran, 3,4,4a,5,8,8a(or 3,4,4a,7,8,8a)-hexahydro-3,3,6,7-te
tramethyl-
MOL FOR: C13 H22 O1
MOL WT : 194.32
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 241.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 33.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.054 (Modified Grain method)
VP (Pa, 25 deg C) : 7.2 (Modified Grain method)
Subcooled liquid VP: 0.0648 mm Hg (25 deg C, Mod-Grain method)
: 8.63 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.983
log Kow used: 4.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 43.916 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 : 4.94E-004 atm-m3/mole (5.01E+001 Pa-m3/mole)
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: 1.730E-003 atm-m3/mole (1.752E+002 Pa-m3/mole)
VP: 0.054 mm Hg (source: MPBPVP)
WS: 7.98 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.41 (KowWin est)
Log Kaw used: -1.695 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.105
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1237
Biowin2 (Non-Linear Model) : 0.0074
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5490 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4042 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3075
Biowin6 (MITI Non-Linear Model): 0.0859
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3889
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): 8.64 Pa (0.0648 mm Hg)
Log Koa (Koawin est ): 6.105
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.47E-007
Octanol/air (Koa) model: 3.13E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.25E-005
Mackay model : 2.78E-005
Octanol/air (Koa) model: 2.5E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 115.5544 E-12 cm3/molecule-sec
Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.111 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):
2.02E-005 (Junge-Pankow, Mackay avg)
2.5E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1274 L/kg (MCI method)
Log Koc: 3.105 (MCI method)
Koc : 1878 L/kg (Kow method)
Log Koc: 3.274 (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 = 2.578 (BCF = 378.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.0524 days (HL = 11.28 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.219 (BCF = 1656)
Log BAF Arnot-Gobas method (upper trophic) = 3.268 (BAF = 1855)
log Kow used: 4.41 (estimated)
Volatilization from Water:
Henry LC: 0.000494 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.075 hours
Half-Life from Model Lake : 150.4 hours (6.268 days)
Removal In Wastewater Treatment:
Total removal: 57.27 percent
Total biodegradation: 0.44 percent
Total sludge adsorption: 48.09 percent
Total to Air: 8.74 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0468 0.497 1000
Water 11.9 900 1000
Soil 87.2 1.8e+003 1000
Sediment 0.843 8.1e+003 0
Persistence Time: 831 hr