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: 31906-04-4
SMILES : O=CC(CCC(=C1)CCCC(O)(C)C)C1
CHEM : 3-Cyclohexene-1-carboxaldehyde, 4-(4-hydroxy-4-methylpentyl)-
MOL FOR: C13 H22 O2
MOL WT : 210.32
------------------------------ 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) = 3.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 307.07 (Adapted Stein & Brown method)
Melting Pt (deg C): 77.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.57E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0114 (Modified Grain method)
MP (exp database): -30 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 184.6
log Kow used: 3.32 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 6100 mg/L ( deg C)
Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1579.2 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.56E-008 atm-m3/mole (2.60E-003 Pa-m3/mole)
Group Method: 1.94E-009 atm-m3/mole (1.97E-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: 1.285E-007 atm-m3/mole (1.302E-002 Pa-m3/mole)
VP: 8.57E-005 mm Hg (source: MPBPVP)
WS: 185 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.32 (KowWin est)
Log Kaw used: -5.980 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.300
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7481
Biowin2 (Non-Linear Model) : 0.9958
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5446 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5875 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7923
Biowin6 (MITI Non-Linear Model): 0.8224
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1491
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): 0.0114 Pa (8.57E-005 mm Hg)
Log Koa (Koawin est ): 9.300
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000263
Octanol/air (Koa) model: 0.00049
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00939
Mackay model : 0.0206
Octanol/air (Koa) model: 0.0377
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 127.2340 E-12 cm3/molecule-sec
Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.009 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.015 (Junge-Pankow, Mackay avg)
0.0377 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 21.46 L/kg (MCI method)
Log Koc: 1.332 (MCI method)
Koc : 132.1 L/kg (Kow method)
Log Koc: 2.121 (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 = 1.855 (BCF = 71.55 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1463 days (HL = 0.7139 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.101 (BCF = 126.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.101 (BAF = 126.1)
log Kow used: 3.32 (estimated)
Volatilization from Water:
Henry LC: 1.94E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.377E+005 hours (1.824E+004 days)
Half-Life from Model Lake : 4.775E+006 hours (1.989E+005 days)
Removal In Wastewater Treatment:
Total removal: 9.54 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 9.39 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 0.0124 0.486 1000
Water 31.6 900 1000
Soil 68.3 1.8e+003 1000
Sediment 0.0924 8.1e+003 0
Persistence Time: 1e+003 hr