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: 068683-20-5
SMILES : O=COCCC1=CCC(=CC1)C(C)C
CHEM : Cyclohexadiene-1-ethanol, 4-(1-methylethyl)-, formate
MOL FOR: C12 H18 O2
MOL WT : 194.28
------------------------------ 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) = 4.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 253.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 33.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0187 (Modified Grain method)
VP (Pa, 25 deg C) : 2.49 (Modified Grain method)
Subcooled liquid VP: 0.0225 mm Hg (25 deg C, Mod-Grain method)
: 3 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 11.35
log Kow used: 4.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 56.002 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.94E-003 atm-m3/mole (1.97E+002 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: 4.212E-004 atm-m3/mole (4.268E+001 Pa-m3/mole)
VP: 0.0187 mm Hg (source: MPBPVP)
WS: 11.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.23 (KowWin est)
Log Kaw used: -1.101 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.331
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8292
Biowin2 (Non-Linear Model) : 0.9870
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9101 (weeks )
Biowin4 (Primary Survey Model) : 3.7964 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5787
Biowin6 (MITI Non-Linear Model): 0.6663
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3478
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3 Pa (0.0225 mm Hg)
Log Koa (Koawin est ): 5.331
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1E-006
Octanol/air (Koa) model: 5.26E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.61E-005
Mackay model : 8E-005
Octanol/air (Koa) model: 4.21E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 180.9295 E-12 cm3/molecule-sec
Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.709 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
5.81E-005 (Junge-Pankow, Mackay avg)
4.21E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 652.4 L/kg (MCI method)
Log Koc: 2.815 (MCI method)
Koc : 1582 L/kg (Kow method)
Log Koc: 3.199 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.483E+001 L/mol-sec
Kb Half-Life at pH 8: 12.987 hours
Kb Half-Life at pH 7: 5.411 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.460 (BCF = 288.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7572 days (HL = 0.1749 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.857 (BCF = 72)
Log BAF Arnot-Gobas method (upper trophic) = 1.857 (BAF = 72)
log Kow used: 4.23 (estimated)
Volatilization from Water:
Henry LC: 0.00194 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.843 hours
Half-Life from Model Lake : 137 hours (5.707 days)
Removal In Wastewater Treatment:
Total removal: 62.73 percent
Total biodegradation: 0.29 percent
Total sludge adsorption: 34.87 percent
Total to Air: 27.57 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0757 0.261 1000
Water 22.3 360 1000
Soil 77 720 1000
Sediment 0.548 3.24e+003 0
Persistence Time: 293 hr