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CAS Number: 1909-91-7
SMILES : CC(=CCO)CCC1C(=C)CCC2C1(CCCC2(C)C(=O)O)C
CHEM : isocupressic acid
MOL FOR: C20 H32 O3
MOL WT : 320.48
------------------------------ 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) = 5.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 435.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 176.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.45E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 5.93E-008 (Modified Grain method)
Subcooled liquid VP: 1.66E-008 mm Hg (25 deg C, Mod-Grain method)
: 2.21E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.6267
log Kow used: 5.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.3385 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Alcohols-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.83E-010 atm-m3/mole (5.91E-005 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.994E-010 atm-m3/mole (3.034E-005 Pa-m3/mole)
VP: 4.45E-010 mm Hg (source: MPBPVP)
WS: 0.627 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.94 (KowWin est)
Log Kaw used: -7.623 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.563
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4585
Biowin2 (Non-Linear Model) : 0.0381
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5913 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5935 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5278
Biowin6 (MITI Non-Linear Model): 0.1926
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4153
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): 2.21E-006 Pa (1.66E-008 mm Hg)
Log Koa (Koawin est ): 13.563
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.36
Octanol/air (Koa) model: 8.97
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.98
Mackay model : 0.991
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 158.6076 E-12 cm3/molecule-sec
Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.809 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec
Half-Life = 0.026 Days (at 7E11 mol/cm3)
Half-Life = 37.336 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.985 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1830 L/kg (MCI method)
Log Koc: 3.262 (MCI method)
Koc : 1071 L/kg (Kow method)
Log Koc: 3.030 (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 = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.4486 days (HL = 28.09 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.831 (BCF = 6779)
Log BAF Arnot-Gobas method (upper trophic) = 5.036 (BAF = 1.087e+005)
log Kow used: 5.94 (estimated)
Volatilization from Water:
Henry LC: 5.83E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.798E+006 hours (7.491E+004 days)
Half-Life from Model Lake : 1.961E+007 hours (8.172E+005 days)
Removal In Wastewater Treatment:
Total removal: 91.88 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.11 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 0.449 1000
Water 17.3 900 1000
Soil 81 1.8e+003 1000
Sediment 1.71 8.1e+003 0
Persistence Time: 1.11e+003 hr