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 Number: 56747-96-7
SMILES : CC1(CC2C3CCCC(C2C1)(C3O)C)C
CHEM : 1,4,4-trimethyltricyclo[5.3.1.02,6]undecan-11-ol
MOL FOR: C14 H24 O1
MOL WT : 208.35
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 280.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 72.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000171 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0228 (Modified Grain method)
Subcooled liquid VP: 0.000479 mm Hg (25 deg C, Mod-Grain method)
: 0.0639 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 63.25
log Kow used: 3.87 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 19.163 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.18E-006 atm-m3/mole (9.30E-001 Pa-m3/mole)
Group Method: 1.94E-006 atm-m3/mole (1.97E-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: 7.412E-007 atm-m3/mole (7.510E-002 Pa-m3/mole)
VP: 0.000171 mm Hg (source: MPBPVP)
WS: 63.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.87 (KowWin est)
Log Kaw used: -3.426 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.296
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4392
Biowin2 (Non-Linear Model) : 0.0929
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4745 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3697 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5383
Biowin6 (MITI Non-Linear Model): 0.2761
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3806
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): 0.0639 Pa (0.000479 mm Hg)
Log Koa (Koawin est ): 7.296
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.7E-005
Octanol/air (Koa) model: 4.85E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00169
Mackay model : 0.00374
Octanol/air (Koa) model: 0.000388
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.5320 E-12 cm3/molecule-sec
Half-Life = 0.577 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.926 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00272 (Junge-Pankow, Mackay avg)
0.000388 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 793.9 L/kg (MCI method)
Log Koc: 2.900 (MCI method)
Koc : 451.1 L/kg (Kow method)
Log Koc: 2.654 (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 = 2.222 (BCF = 166.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3750 days (HL = 2.371 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.642 (BCF = 438.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.642 (BAF = 439)
log Kow used: 3.87 (estimated)
Volatilization from Water:
Henry LC: 1.94E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 437.1 hours (18.21 days)
Half-Life from Model Lake : 4889 hours (203.7 days)
Removal In Wastewater Treatment:
Total removal: 24.57 percent
Total biodegradation: 0.28 percent
Total sludge adsorption: 24.21 percent
Total to Air: 0.08 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.519 13.9 1000
Water 18.3 900 1000
Soil 80.3 1.8e+003 1000
Sediment 0.805 8.1e+003 0
Persistence Time: 1.06e+003 hr