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: 090411-73-7
SMILES : CC12C(CC(=O))C(CC)(O)CCC1C(C)(C)CCC2
CHEM : 2-Hexene-1,4-diol, 4-ethyl-6-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, cy
clized
MOL FOR: C17 H30 O2
MOL WT : 266.43
------------------------------ 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) = 4.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 342.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 112.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.13E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00015 (Modified Grain method)
Subcooled liquid VP: 8.29E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.0011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 12.02
log Kow used: 4.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 38.012 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.38E-008 atm-m3/mole (3.43E-003 Pa-m3/mole)
Group Method: 3.62E-009 atm-m3/mole (3.67E-004 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: 3.296E-008 atm-m3/mole (3.339E-003 Pa-m3/mole)
VP: 1.13E-006 mm Hg (source: MPBPVP)
WS: 12 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.35 (KowWin est)
Log Kaw used: -5.860 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.210
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3535
Biowin2 (Non-Linear Model) : 0.7749
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9964 (months )
Biowin4 (Primary Survey Model) : 3.1997 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7578
Biowin6 (MITI Non-Linear Model): 0.6537
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8315
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): 0.00111 Pa (8.29E-006 mm Hg)
Log Koa (Koawin est ): 10.210
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00271
Octanol/air (Koa) model: 0.00398
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0893
Mackay model : 0.178
Octanol/air (Koa) model: 0.242
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 74.9712 E-12 cm3/molecule-sec
Half-Life = 0.143 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.712 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.134 (Junge-Pankow, Mackay avg)
0.242 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 183.8 L/kg (MCI method)
Log Koc: 2.264 (MCI method)
Koc : 490.3 L/kg (Kow method)
Log Koc: 2.690 (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 = 2.535 (BCF = 342.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6497 days (HL = 4.464 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.008 (BCF = 1019)
Log BAF Arnot-Gobas method (upper trophic) = 3.017 (BAF = 1040)
log Kow used: 4.35 (estimated)
Volatilization from Water:
Henry LC: 3.62E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.64E+005 hours (1.1E+004 days)
Half-Life from Model Lake : 2.88E+006 hours (1.2E+005 days)
Removal In Wastewater Treatment:
Total removal: 47.97 percent
Total biodegradation: 0.46 percent
Total sludge adsorption: 47.51 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0183 3.42 1000
Water 14 1.44e+003 1000
Soil 85.8 2.88e+003 1000
Sediment 0.162 1.3e+004 0
Persistence Time: 2.21e+003 hr