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: 4764-14-1
SMILES : O=C(CCC1)C(CC12)C2(C)C
CHEM : BICYCLO[3.1.1]HEPTANE-2-CARBOXALDEHYDE, 6,6-DIMETHYL-
MOL FOR: C10 H16 O1
MOL WT : 152.24
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 3.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 215.94 (Adapted Stein & Brown method)
Melting Pt (deg C): 29.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.205 (Modified Grain method)
VP (Pa, 25 deg C) : 27.4 (Modified Grain method)
Subcooled liquid VP: 0.224 mm Hg (25 deg C, Mod-Grain method)
: 29.8 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 173
log Kow used: 3.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 772.91 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.00E-005 atm-m3/mole (7.09E+000 Pa-m3/mole)
Group Method: 1.31E-005 atm-m3/mole (1.33E+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: 2.374E-004 atm-m3/mole (2.405E+001 Pa-m3/mole)
VP: 0.205 mm Hg (source: MPBPVP)
WS: 173 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.08 (KowWin est)
Log Kaw used: -2.543 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.623
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4980
Biowin2 (Non-Linear Model) : 0.2093
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6281 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4524 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5492
Biowin6 (MITI Non-Linear Model): 0.5223
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4503
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): 29.9 Pa (0.224 mm Hg)
Log Koa (Koawin est ): 5.623
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1E-007
Octanol/air (Koa) model: 1.03E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.63E-006
Mackay model : 8.04E-006
Octanol/air (Koa) model: 8.24E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.9713 E-12 cm3/molecule-sec
Half-Life = 1.073 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.872 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.83E-006 (Junge-Pankow, Mackay avg)
8.24E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 138.2 L/kg (MCI method)
Log Koc: 2.140 (MCI method)
Koc : 667.3 L/kg (Kow method)
Log Koc: 2.824 (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 v3.01):
Log BCF from regression-based method = 1.701 (BCF = 50.18 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0894 days (HL = 1.229 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.011 (BCF = 102.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.011 (BAF = 102.6)
log Kow used: 3.08 (estimated)
Volatilization from Water:
Henry LC: 1.31E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 56.4 hours (2.35 days)
Half-Life from Model Lake : 718.8 hours (29.95 days)
Removal In Wastewater Treatment:
Total removal: 7.10 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.27 percent
Total to Air: 0.69 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.11 25.8 1000
Water 22.4 900 1000
Soil 76.3 1.8e+003 1000
Sediment 0.193 8.1e+003 0
Persistence Time: 910 hr