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: 025312-34-9
SMILES : OC(C=CC(C(=CCC1)C)C1(C)C)C
CHEM : 3-Buten-2-ol, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-
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) = 4.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 273.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 45.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000466 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0621 (Modified Grain method)
Subcooled liquid VP: 0.000712 mm Hg (25 deg C, Mod-Grain method)
: 0.0949 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 21.02
log Kow used: 4.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 125.72 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.25E-005 atm-m3/mole (3.29E+000 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: 5.668E-006 atm-m3/mole (5.743E-001 Pa-m3/mole)
VP: 0.000466 mm Hg (source: MPBPVP)
WS: 21 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.52 (KowWin est)
Log Kaw used: -2.877 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.397
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6298
Biowin2 (Non-Linear Model) : 0.4119
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7176 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5434 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3842
Biowin6 (MITI Non-Linear Model): 0.2186
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2707
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): 0.0949 Pa (0.000712 mm Hg)
Log Koa (Koawin est ): 7.397
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.16E-005
Octanol/air (Koa) model: 6.12E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00114
Mackay model : 0.00252
Octanol/air (Koa) model: 0.00049
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 155.8159 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 163.4159 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.824 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.785 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 56.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 63.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 0.491 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.437 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00183 (Junge-Pankow, Mackay avg)
0.00049 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 431.6 L/kg (MCI method)
Log Koc: 2.635 (MCI method)
Koc : 1032 L/kg (Kow method)
Log Koc: 3.014 (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 = 2.647 (BCF = 443.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2836 days (HL = 1.921 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.811 (BCF = 647.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.814 (BAF = 651.9)
log Kow used: 4.52 (estimated)
Volatilization from Water:
Henry LC: 3.25E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 26.53 hours (1.106 days)
Half-Life from Model Lake : 406.4 hours (16.93 days)
Removal In Wastewater Treatment:
Total removal: 57.52 percent
Total biodegradation: 0.53 percent
Total sludge adsorption: 56.29 percent
Total to Air: 0.70 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0225 0.378 1000
Water 17.8 900 1000
Soil 81.8 1.8e+003 1000
Sediment 0.425 8.1e+003 0
Persistence Time: 958 hr