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: 063649-51-4
SMILES : O=COC(C(C(CC(=C1)C)(C)C)C1)C
CHEM : 3-Cyclohexene-1-methanol, .alpha.,4,6,6-tetramethyl-, formate
MOL FOR: C12 H20 O2
MOL WT : 196.29
------------------------------ 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) = 4.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 232.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 29.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0593 (Modified Grain method)
VP (Pa, 25 deg C) : 7.91 (Modified Grain method)
Subcooled liquid VP: 0.0644 mm Hg (25 deg C, Mod-Grain method)
: 8.59 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 11.66
log Kow used: 4.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 64.197 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.87E-003 atm-m3/mole (1.89E+002 Pa-m3/mole)
Group Method: 4.66E-004 atm-m3/mole (4.72E+001 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: 1.314E-003 atm-m3/mole (1.331E+002 Pa-m3/mole)
VP: 0.0593 mm Hg (source: MPBPVP)
WS: 11.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.21 (KowWin est)
Log Kaw used: -1.117 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.327
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6443
Biowin2 (Non-Linear Model) : 0.9294
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6935 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6401 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5486
Biowin6 (MITI Non-Linear Model): 0.5135
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0845
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): 8.59 Pa (0.0644 mm Hg)
Log Koa (Koawin est ): 5.327
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.49E-007
Octanol/air (Koa) model: 5.21E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.26E-005
Mackay model : 2.79E-005
Octanol/air (Koa) model: 4.17E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 97.2635 E-12 cm3/molecule-sec
Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.320 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):
2.03E-005 (Junge-Pankow, Mackay avg)
4.17E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 474.1 L/kg (MCI method)
Log Koc: 2.676 (MCI method)
Koc : 1542 L/kg (Kow method)
Log Koc: 3.188 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.442E-001 L/mol-sec
Kb Half-Life at pH 8: 23.307 days
Kb Half-Life at pH 7: 233.068 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.443 (BCF = 277.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7131 days (HL = 0.1936 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.898 (BCF = 79.03)
Log BAF Arnot-Gobas method (upper trophic) = 1.898 (BAF = 79.04)
log Kow used: 4.21 (estimated)
Volatilization from Water:
Henry LC: 0.000466 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.19 hours
Half-Life from Model Lake : 152.3 hours (6.345 days)
Removal In Wastewater Treatment:
Total removal: 48.40 percent
Total biodegradation: 0.36 percent
Total sludge adsorption: 37.76 percent
Total to Air: 10.28 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0641 0.515 1000
Water 14.8 900 1000
Soil 84.8 1.8e+003 1000
Sediment 0.388 8.1e+003 0
Persistence Time: 686 hr