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: 000088-29-9
SMILES : O=C(c(c(cc(c1C(CC2)(C)C)C2(C)C)CC)c1)C
CHEM : Ethanone, 1-(3-ethyl-5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphtha
lenyl)-
MOL FOR: C18 H26 O1
MOL WT : 258.41
------------------------------ 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) = 6.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 335.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 109.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000185 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0247 (Modified Grain method)
MP (exp database): 46.5 deg C
BP (exp database): 130 @ 2 mm Hg deg C
Subcooled liquid VP: 0.000291 mm Hg (25 deg C, Mod-Grain method)
: 0.0388 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.07008
log Kow used: 6.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.35427 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.22E-005 atm-m3/mole (4.28E+000 Pa-m3/mole)
Group Method: 9.96E-006 atm-m3/mole (1.01E+000 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: 8.976E-004 atm-m3/mole (9.095E+001 Pa-m3/mole)
VP: 0.000185 mm Hg (source: MPBPVP)
WS: 0.0701 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.42 (KowWin est)
Log Kaw used: -2.763 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.183
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3182
Biowin2 (Non-Linear Model) : 0.0183
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1066 (months )
Biowin4 (Primary Survey Model) : 3.0773 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1990
Biowin6 (MITI Non-Linear Model): 0.0693
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2544
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): 0.0388 Pa (0.000291 mm Hg)
Log Koa (Koawin est ): 9.183
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.73E-005
Octanol/air (Koa) model: 0.000374
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00279
Mackay model : 0.00615
Octanol/air (Koa) model: 0.0291
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.3720 E-12 cm3/molecule-sec
Half-Life = 0.653 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.840 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00447 (Junge-Pankow, Mackay avg)
0.0291 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9990 L/kg (MCI method)
Log Koc: 4.000 (MCI method)
Koc : 4.697E+004 L/kg (Kow method)
Log Koc: 4.672 (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 = 3.317 (BCF = 2074 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.1033 days (HL = 12.69 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.470 (BCF = 2948)
Log BAF Arnot-Gobas method (upper trophic) = 4.640 (BAF = 4.363e+004)
log Kow used: 6.42 (estimated)
Volatilization from Water:
Henry LC: 9.96E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 96.14 hours (4.006 days)
Half-Life from Model Lake : 1184 hours (49.31 days)
Removal In Wastewater Treatment:
Total removal: 93.31 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.54 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 0.368 15.7 1000
Water 12 1.44e+003 1000
Soil 79.5 2.88e+003 1000
Sediment 8.08 1.3e+004 0
Persistence Time: 1.74e+003 hr